ChemSpider 2D Image | dichlorodiphenyldichloroethylene | C14H8Cl4

dichlorodiphenyldichloroethylene

  • Molecular FormulaC14H8Cl4
  • Average mass318.025 Da
  • Monoisotopic mass315.938019 Da
  • ChemSpider ID2927

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,1'-(2,2-Dichlor-1,1-ethendiyl)bis(4-chlorbenzol) [German] [ACD/IUPAC Name]
1,1'-(2,2-Dichloro-1,1-ethenediyl)bis(4-chlorobenzene) [ACD/IUPAC Name]
1,1'-(2,2-Dichloro-1,1-éthènediyl)bis(4-chlorobenzène) [French] [ACD/IUPAC Name]
1,1'-(2,2-dichloroethene-1,1-diyl)bis(4-chlorobenzene)
1,1-bis(4-chlorophenyl)-2,2-dichloroethylene
1,1-Bis(p-chlorophenyl)-2,2-dichloroethylene
72-55-9 [RN]
Benzene, 1,1'-(2,2-dichloroethenylidene)bis[4-chloro- [ACD/Index Name]
Benzene, 1,1'-(dichloroethenylidene)bis[4-chloro-
DDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

123897_ALDRICH [DBID]
312541_SIGMA [DBID]
35487_RIEDEL [DBID]
40091_SUPELCO [DBID]
45838_RIEDEL [DBID]
48679_SUPELCO [DBID]
48968_SUPELCO [DBID]
49017_SUPELCO [DBID]
AI3-01715 [DBID]
AIDS166944 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2240 (estimated with error: 72) NIST Spectra mainlib_114987, replib_68937, replib_42356, replib_229518, replib_320501, replib_157296, replib_320557
      2130 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 72559; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
      2136 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 72559; Active phase: OV-1; Data type: Kovats RI; Authors: Dubsky, H.; Hana, K.; Komarkova, M.; Rittich, B., Stanoveni residui chlorovanych pesticidu plynovou chromatografii, Vet. Med. (Prague), 24(3), 1979, 493-498.) NIST Spectra nist ri
      2132 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 215 C; CAS no: 72559; Active phase: Apiezon L; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Heinzen, V.E.F.; Yunes, R.A., Relationship between gas chromatographic retention indices and molecular connectivity indices of chlorinated pesticides and structurally related compounds, J. Chromatogr., 598, 1992, 243-250.) NIST Spectra nist ri
      2180 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 215 C; CAS no: 72559; Active phase: Apiezon L; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Heinzen, V.E.F.; Yunes, R.A., Relationship between gas chromatographic retention indices and molecular connectivity indices of chlorinated pesticides and structurally related compounds, J. Chromatogr., 598, 1992, 243-250.) NIST Spectra nist ri
    • Retention Index (Lee):

      362.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 125 0C (15 min) ^ 1 0C/min -> 131 0C ^ 4 0C/min -> 247 0C ^ 8 0C/min -> 280 0C (15 min); CAS no: 72559; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Peterman, P.H.; Delfino, J.J., Identification of isopropylbiphenyl, alkyl diphenylmethanes, diisopropylnaphthalene, linear alkyl benzenes and other polychlorinated biphenyl replacement compounds in effluents, sediments and fish in the Fox River system, Wisconsin, Biomed. Environ. Mass Spectrom., 19, 1990, 755-770.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2174.6 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 130C(21min) =>10C/min=> 200C (10min) =>1C/min =>232C (3min); CAS no: 72559; Active phase: HP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Garrido Frenich, A.; Martinez Vidal, J.L.; Moreno Frias, M.; Olea-Serrano, F.; Olea, N.; Cuadros Rodriguez, L., Determination of organochlorine pesticides by GC-ECD and GC-MS-MS techniques including an evaluation of the uncertainty associated with the results, Chromatographia, 57(3/4), 2003, 213-220.) NIST Spectra nist ri
      2171 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 72559; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri
      2140.6 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 80C(1min)=> 10C/min =>150C=> 3C/min =>220C => 40C/min =>280C; CAS no: 72559; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ma, X.; Li, C.; Tao, C.; Liu, W.; Zheng, S., Multi-residue determination of 41 insecticides in garlic by gas chromatography and ion trap mass spectrometry using the selective ion storage technique, Rapid Commun. Mass Spectrom., 15, 2001, 15-19.) NIST Spectra nist ri
      2137.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 72559; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri
      2149.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 72559; Active phase: OV-101; Carrier gas: N2; Substrate: GAs Chrom Q (80-100 mesh); Data type: Normal alkane RI; Authors: Omura, M.; Hashimoto, K.; Ohta, K.; Iio, T.; Ueda, S.; Ando, K.; Fujiu, Y.; Hiraide, H., Effective application of the relative retention time diagram for gas chromatographic analysis of pesticides, J. Agric. Food Chem., 39(12), 1991, 2200-2205.) NIST Spectra nist ri
      2124.7 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 80 0C (0.5 min) ^ 25 0C/min -> 185 0C ^ 5 0C/min -> 225 0C (3 min); CAS no: 72559; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Szeto, S.Y.; Price, P.M., Persistence of pesticide residues in mineral and organic soils in the Fraser Valley of British Columbia, J. Agric. Food Chem., 39(9), 1991, 1679-1684.) NIST Spectra nist ri
      2111 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 72559; Active phase: Ultra-1; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri
      2147.2 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 100 0C; 100 - 150 0C at 30 deg/min; 2 min at 150 0C; 150 - 205 0C at 3 deg/min; 205 - 240 0C at 10 deg/min; 240 - 260 0C at 2 deg/min; 1 min at 260 0C; CAS no: 72559; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Application of Capillary Gas Chromatography with Mass Selective Detection to Pesticide Residue Analysis, J. Chromatogr., 467, 1989, 85-98.) NIST Spectra nist ri
      2137 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 72559; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2144.2 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.247 mm; Column length: 15 m; Column type: Capillary; Description: 1 min at 90 C; 90-150 C at 20 deg/min; 150-250 C at 5 deg/min; hold at 250 C for elution of last component; CAS no: 72559; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ripley, B.D.; Braun, H.E., Retention time data for organochlorine, organophosphorus, and organonitrogen pesticides on SE-30 capillary column and application of capillary gas chromatography to pesticide residue analysis, J. Ass. Offic. Anal. Chem, 66(5), 1983, 1084-1095.) NIST Spectra nist ri
      2130 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 72559; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2160.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 72559; Active phase: DC-200; Substrate: Chromosorb W (60-80 mesh); Data type: Normal alkane RI; Authors: Siewierski, M.; Helrich, K., Separation, identification, and measurement of DDT and its metabolites, J. Ass. Offic. Anal. Chem, 50(3), 1967, 627-633.) NIST Spectra nist ri
      2192 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 72559; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      2196 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 72559; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      2166 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 72559; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      2158.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(2min) =>15C/min =>190C(4min) => 10C/min => 290C(6min); CAS no: 72559; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Goncalves, C.; Alpendurada, M.F., Solid-phase micro-extraction-gas chromatography-(tandem) mass spectrometry as a tool for pesticide residue analysis in water samples at high sensitivity and selectivity with confirmation capabilities, J. Chromatogr. A, 1026, 2004, 239-250.) NIST Spectra nist ri
      2185.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(2.5min) =>50c/min=> 140C =>5C/min =>260C (3min); CAS no: 72559; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Garrido Frenich, A.; Martinez Vidal, J.L.; Moreno Frias, M.; Olea-Serrano, F.; Olea, N.; Cuadros Rodriguez, L., Determination of organochlorine pesticides by GC-ECD and GC-MS-MS techniques including an evaluation of the uncertainty associated with the results, Chromatographia, 57(3/4), 2003, 213-220.) NIST Spectra nist ri
      2157.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57C(2min) => 40C/min=> 130C=> 5C/min=> 200C=> 7C/min=> 270C(10min); CAS no: 72559; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Haib, J.; Hofer, I.; Renaud, J.-M., Analysis of multiple pesticide residues in tobacco using pressurized liquid extraction, automated solid-phase extraction clean-up and gas chromatography-tandem mass spectrometry, J. Chromatogr. A, 1020, 2003, 173-187.) NIST Spectra nist ri
      2154.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(3.5min)=>25C/min =>180C(10min) =>10C/min =>300C; CAS no: 72559; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Prados-Rosales, R.C.; Luque Garcia, J.L.; Luque de Castro, M.D., Rapid analytical method for the determination of pesticide residues in sunflower seeds based on focused microwave-assisted Soxhlet extraction prior to gas chromatography-tandem mass spectrometry, J. Chromatogr. A, 993, 2003, 121-129.) NIST Spectra nist ri
      2171.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 72559; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri
      2164 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80 C (1 min) ^ 30 C/min -> 180 C (3 min) ^ 3 C/min -> 270 C; CAS no: 72559; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Concha-Grana, E.; Turnes-Carou, M.I.; Muniategui-Lorenzo, S.; Lopez-Mahia, P.; Fernandez-Fernandez, E.; Prada-Rodriguez, D., Optimisation of a programmed split-splitless injector in the gas chromatographic-mass spectrometric determination of organochlorine pesticides, J. Chromatogr. A, 958, 2002, 17-24.) NIST Spectra nist ri
      2167.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 C (1.5 min) ^ 30 C/min -> 180 C ^ 10 C/min -> 275 C (15 min); CAS no: 72559; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dabrowski, L.; Giergielewicz-Mozajska, H.; Biziuk, M.; Gaca, J.; Namiesnik, J., Some aspects of the analysis of environmental pollutants in sediments using pressurized liquid extraction and gas chromatography-mass spectrometry, J. Chromatogr. A, 957, 2002, 59-67.) NIST Spectra nist ri
      2172.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C ^ 8 0C/min -> 120 0C ^ 5 0C/min -> 260 0C ^ 10 0C -> 280 0C (10 min); CAS no: 72559; Active phase: DB-5; Carrier gas: H2; Data type: Normal alkane RI; Authors: Xue, X.Y.; Zhang, Q.; Liang, X.M.; Oxynos, K.; Kettrup, A.; Lu, P.C., Computer-assisted automatic peak recognition and result evaluation for analysis of chlorinated hydrocarbons in environmental samples, J. Chromatogr. A, 957, 2002, 37-44.) NIST Spectra nist ri
      2193.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>3C/min =>175C (4min) => 3C/min => 240C => 7C/min=>320C(10min); CAS no: 72559; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lacorte, S.; Guiffard, I.; Fraisse, D.; Barcelo, D., Broad spectrum analysis of 109 priority compounds listed in the 76/464/CEE council directive using solid-phase extraction and GC/EI/MS, Anal. Chem., 72, 2000, 1430-1440.) NIST Spectra nist ri
      2164.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (3 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 275 0C (25 min); CAS no: 72559; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lehotay, S.J., Analysis of pesticide residues in mixed fruit and vegetable extracts by direct sample introduction/gas chromatography/tandem mass spectrometry, J. AOAC Int., 83(3), 2000, 680-697.) NIST Spectra nist ri
      2208 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; End time: 4 min; Start time: 1 min; CAS no: 72559; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Murayama, H.; Mukai, H.; Mitobe, H.; Moriyama, N., Simple method for determining trace pesticides in air using extraction disks, Anal. Sci., 16, 2000, 257-263.) NIST Spectra nist ri
      2157.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 72559; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      2183.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 C (1.13 min) ^ 30 C/min -> 150 C ^ 3 C/min -> 205 C ^ 10 C/min -> 250 C (20 min); CAS no: 72559; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cook, J.; Engel, M.; Wylie, P.; Quimby, B., Multiresidue screening of pesticides in foods using retention time locking, GC-AED, database search, and GC/MS identification, J. AOAC Int., 82(2), 1999, 313-326.) NIST Spectra nist ri
      2153.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Description: 80 0C (3 min) ^ 20 0C/min -> 170 0C (7.5 min) ^ 3 0C/min -> 300 0C (7 min); CAS no: 72559; Active phase: Ultra-2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Looser, R.; Ballschmiter, K., Gas chromatographic separation of semivolatile organohalogen compounds on the new stationary phase Optima.delta.-3, J. Chromatogr. A, 836, 1999, 271-284.) NIST Spectra nist ri
      2188.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 260 C; End time: 12 min; CAS no: 72559; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mogadati, P.; Louis, J.B.; Rosen, J.D., Multiresidue determination of pesticides in high-organic-content soils by solid-phase extraction and gas chromatography/mass spectrometry, J. AOAC Int., 82(3), 1999, 705-715.) NIST Spectra nist ri
      2164.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 90 0C (4 min) ^ 18 0C/min -> 180 0C (1 min) ^ 0.9 0C/min -> 200 0C (1 min) ^ 1.5 0C/min -> 270 0C (15 min); CAS no: 72559; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Najam, A.R.; Korver, M.P.; Williams, C.C.; Burse, V.W.; Needham, L.L., Analysis of a mixture of polychlorinated biphenyls and chlorinated pesticides in human serum by column fractionation and dual-column capillary gas chromatography with electron capture detection, J. AOAC Int., 82(1), 1999, 177-185.) NIST Spectra nist ri
      2164.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 90 0C (4 min) ^ 18 0C/min -> 180 0C (1 min) ^ 0.9 0C/min -> 200 0C (1 min) ^ 1.5 0C/min -> 270 0C (15 min); CAS no: 72559; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Najam, A.R.; Korver, M.P.; Williams, C.C.; Burse, V.W.; Needham, L.L., Analysis of a mixture of polychlorinated biphenyls and chlorinated pesticides in human serum by column fractionation and dual-column capillary gas chromatography with electron capture detection, J. AOAC Int., 82(1), 1999, 177-185.) NIST Spectra nist ri
      2173.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 275 C; End time: 2 min; Start time: 5 min; CAS no: 72559; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      2168.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 29 m; Column type: Capillary; Description: 80 C (1 min) ^ 6 C/min -> 200 C (3 min) ^ 6 C/min -> 260 C (8 min); CAS no: 72559; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Papadopoulou-Mourkidou, E.; Patsias, J.; Kotopoulou, A., Determination of pesticides in soils by gas chromatography-ion trap mass spectrometry, J. AOAC Int., 80(2), 1997, 447-454.) NIST Spectra nist ri
      2188.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80(1)-6^ ->200(3)-6^ -> 260(10); CAS no: 72559; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Patsias, J.; Papadopoulou-Mourkidou, E., Rapid method for the analysis of a variety of chemical classes of pesticides in surface and ground waters by off-line solid phase extraction and gas chromatography-ion trap mass spectrometry, J. Chromatogr. A, 740, 1996, 83-98.) NIST Spectra nist ri
      2169 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 100 0C; 100-150 0C at 30 deg/min; hold at 150 0C for 1 min; 150 - 205 0C at 3 deg/min; 205 - 260 0C at 10 deg/min; 23 min at 260 0C; CAS no: 72559; Active phase: HP-5; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J.; Heberer, Th., Automated recognition of target compounds at low levels in environmental samples by means of capillary gas chromatography-mass spectrometry with dedicated mass spectral libraries and the macro program AUTARG. II. Application to pesticides in the groundwater samples, J. Chromatogr., 653, 1993, 55-62.) NIST Spectra nist ri
      2181.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 72559; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) NIST Spectra nist ri
      2161.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.8 K/min; Start T: 140 C; End T: 270 C; End time: 1 min; Start time: 2 min; CAS no: 72559; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of classes of compounds of environmental concern: III. Organochlorine pesticides, J. Hi. Res. Chromatogr., 15, 1992, 319-328.) NIST Spectra nist ri
      2139.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 110 0C (1 min) ^ 15 0C/min -> 190 0C ^ 3 0C/min -> 270 0C (50 min); CAS no: 72559; Active phase: DB-5; Data type: Normal alkane RI; Authors: Hopper, M.L., Analysis of organochlorine presticide residues using simultaneous injection of two capillary columns with electron capture and electrolytic conductivity detectors, J. Ass. Offic. Anal. Chem, 74(6), 1991, 974-981.) NIST Spectra nist ri
      2160 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 80 0C (2 min) ^ 20 0C/min -> 220 0C 91 min) ^ 5 0C/min -> 280 0C (6 min); CAS no: 72559; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: LeBel, G.L.; Williams, D.T., Determination of halogenated contaminants in human adipose tissue, J. Ass. Offic. Anal. Chem, 69(3), 1986, 451-458.) NIST Spectra nist ri
      2990 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 72559; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri
    • Retention Index (Linear):

      2111 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1.3 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 72559; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365.) NIST Spectra nist ri
      2113 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 72559; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 72559; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365.) NIST Spectra nist ri
      2116 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 72559; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 72559; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365.) NIST Spectra nist ri
      2117 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 72559; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365.) NIST Spectra nist ri
      2120 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1.3 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 72559; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365.) NIST Spectra nist ri
      2121 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 72559; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365.) NIST Spectra nist ri
      2112 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 120 C; End T: 250 C; Start time: 1 min; CAS no: 72559; Active phase: CP Sil 5 CB; Data type: Linear RI; Authors: Wells, D.E.; Gillespie, M.J.; Porter, A.E.A., Dichlorobenzyl alkyl ether homologs as retention index markers and internal standards for the analysis of environmental samples using capillary gas chromatography, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 443-449.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 383.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 183.7±23.9 °C
Index of Refraction: 1.622
Molar Refractivity: 79.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 47605.24
ACD/KOC (pH 5.5): 77597.51
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 47605.24
ACD/KOC (pH 7.4): 77597.51
Polar Surface Area: 0 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 226.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.00
    Log Kow (Exper. database match) =  6.51
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-005  (Modified Grain method)
    MP  (exp database):  89 deg C
    BP  (exp database):  336 deg C
    VP  (exp database):  6.00E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 2.58E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02653
       log Kow used: 6.51 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.04 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04 mg/L
    Wat Sol (Exper. database match) =  0.04
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.16E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.080E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.51  (exp database)
  Log Kaw used:  -2.769  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.279
      Log Koa (experimental database):  9.680

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0085
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7368  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8570  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1537
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7612
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00344 Pa (2.58E-005 mm Hg)
  Log Koa (Exp database): 9.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000872 
       Octanol/air (Koa) model:  0.00117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0305 
       Mackay model           :  0.0652 
       Octanol/air (Koa) model:  0.0859 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4301 E-12 cm3/molecule-sec
      Half-Life =     1.440 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.275 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.515315 E-17 cm3/molecule-sec
      Half-Life =     2.224 Days (at 7E11 mol/cm3)
      Half-Life =     53.373 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.525E+005
      Log Koc:  5.183 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.313 (BCF = 2.054e+004)
       log Kow used: 6.51 (expkow database)

 Volatilization from Water:
    Henry LC:  4.16E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      26.92  hours   (1.122 days)
    Half-Life from Model Lake :      443.2  hours   (18.47 days)

 Removal In Wastewater Treatment:
    Total removal:              93.45  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0809          21           1000       
   Water     1.03            4.32e+003    1000       
   Soil      42.6            8.64e+003    1000       
   Sediment  56.3            3.89e+004    0          
     Persistence Time: 9.78e+003 hr




                    

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