ChemSpider 2D Image | Methoxychlor | C16H15Cl3O2

Methoxychlor

  • Molecular FormulaC16H15Cl3O2
  • Average mass345.648 Da
  • Monoisotopic mass344.013763 Da
  • ChemSpider ID3972

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1,1'-(2,2,2-Trichlor-1,1-ethandiyl)bis(4-methoxybenzol) [German] [ACD/IUPAC Name]
1,1'-(2,2,2-Trichlorethan-1,1-diyl)bis(4-methoxybenzol) [German]
1,1'-(2,2,2-Trichloro-1,1-ethanediyl)bis(4-methoxybenzene) [ACD/IUPAC Name]
1,1'-(2,2,2-Trichloro-1,1-éthanediyl)bis(4-méthoxybenzène) [French] [ACD/IUPAC Name]
1,1'-(2,2,2-Trichloroethane-1,1-diyl)bis(4-methoxybenzene)
1,1'-(2,2,2-trichloroethane-1,1-diyl)bis[4-(methyloxy)benzene]
1,1'-(2,2,2-Trichloroethylidene)bis[4-methoxybenzene]
1,1,1-Trichlor-2,2-bis(4-methoxy-phenyl)-aethan [German]
2,2-Di(p-anisyl)-1,1,1-trichloroethane
200-779-9 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ENT 1716 [DBID]
36161_RIEDEL [DBID]
45881_RIEDEL [DBID]
48982_SUPELCO [DBID]
49054_SUPELCO [DBID]
AIDS166932 [DBID]
AIDS-166932 [DBID]
BRN 2057367 [DBID]
C11043 [DBID]
Caswell No. 550 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless to light-yellow crystals with a slight, fruity odor. [insecticide] NIOSH KJ3675000
      white or off-white powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but light sensitive. Combustible at high temperature. Corrodes aluminium and iron slowly. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 5000 mg kg-1, ORL-MUS LD50 1000 mg kg-1, IPR-HAM LD50 500 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, adequate ventilation. If using as an insecticide, followdirections on the bottle. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Skin: Soap wash Breathing: Fresh air Swallow: Medical attention immediately NIOSH KJ3675000
    • Exposure Routes:

      inhalation, ingestion NIOSH KJ3675000
    • Symptoms:

      In animals: fasciculation, trembling, convulsions; kidney, liver damage; [potential occupational carcinogen] NIOSH KJ3675000
    • Target Organs:

      central nervous system, liver, kidneys Cancer Site [in animals: liver & ovarian cancer] NIOSH KJ3675000
    • Incompatibility:

      Oxidizers NIOSH KJ3675000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: No recommendation Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily NIOSH KJ3675000
    • Exposure Limits:

      NIOSH REL : Ca See Appendix A OSHA PEL ?: TWA 15 mg/m 3 NIOSH KJ3675000
    • Drug Status:

      agricultural use Microsource [00330077]
  • Gas Chromatography
    • Retention Index (Kovats):

      2268 (estimated with error: 89) NIST Spectra mainlib_320500, replib_378596, replib_157316, replib_320556, replib_227993
      2413 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 72435; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      2410 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 72435; 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
      2401 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 72435; 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
      2418 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 210 C; CAS no: 72435; 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
    • Retention Index (Normal Alkane):

      2426.5 (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: 72435; 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
      2416.9 (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: 72435; 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
      2450.6 (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: 72435; 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
      2417.7 (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: 72435; 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
      2436.7 (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: 72435; 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
      2420 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 72435; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 72435; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      2417 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 72435; 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
      2399.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 72435; Active phase: OV-101; Carrier gas: Mixture; Substrate: Chromosorb W; Data type: Normal alkane RI; Authors: Chau, A.S.Y.; Carron, J.M.; Tse, H., Confirmation of pesticide residues identity. X. Mirex, J. Ass. Offic. Anal. Chem, 61(6), 1978, 1475-1480.) NIST Spectra nist ri
      2491 (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: 72435; 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
      2495 (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: 72435; 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
      2453.5 (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: 72435; 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
      2467.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 72435; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, J.W.; Webster, M.G.; Bezabeh, D.Z.; Hengel, M.J.; Ngim, K.K.; Krynitsky, A.J.; Ebeler, S.E., Multiresidue determination of pesticides in malt beverages by capillary gas chromatography with mass spectrometry and selected ion monitoring, J. Agric. Food Chem., 52, 2004, 6361-6372.) NIST Spectra nist ri
      2410 (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: 15 K/min; Start T: 57 C; End T: 290 C; End time: 15 min; Start time: 1.5 min; CAS no: 72435; 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
      2454.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70 0C (2 min) ^ 25 0C/min -> 150 0C ^ 3 0C/min -> 200 0C ^ 8 0C/min -> 280 0C (3 min); CAS no: 72435; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Richter, P.; Sepulveda, B.; Oliva, R.; Calderon, K.; Seguel, R., Screening and determination of pesticides in soil using continuous subcritical water extraction and gas chromatography-mass spectrometry, J. Chromatogr. A, 994, 2003, 169-177.) NIST Spectra nist ri
      2444.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80 C (1 min) ^ 30 C/min -> 180 C (3 min) ^ 3 C/min -> 270 C; CAS no: 72435; 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
      2446.5 (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: 72435; 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
      2446.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 C (1.13 min) ^ 30 C/min -> 150 C ^ 3 C/min -> 205 C ^ 10 C/min -> 250 C (20 min); CAS no: 72435; 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
      2449 (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: 72435; 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
      2450.4 (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: 72435; 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
      2469.1 (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: 72435; 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
      2470.3 (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: 72435; 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
      2451.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80(1)-6^ ->200(3)-6^ -> 260(10); CAS no: 72435; 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
      2448.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 90 0C (1 min) ^ 30 0C/min -> 180 0C ^ 4 0C/min -> 270 0C (15 min); CAS no: 72435; Active phase: Ultra-2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Hernandez, F.; Morell, I.; Beltran, J.; Lopez, F.J., Multi-residue procedure for the analysis of pesticides in groundwater: Application to samples from the Comunidad Valenciana, Spain, Chromatographia, 37(5/6), 1993, 303-312.) NIST Spectra nist ri
      2459.6 (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: 72435; 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
      2459.1 (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: 72435; 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
      2429.7 (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: 72435; 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
      2457.5 (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: 72435; 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
    • Retention Index (Linear):

      2439.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 72435; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 436.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 149.4±28.8 °C
Index of Refraction: 1.570
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 9069.47
ACD/KOC (pH 5.5): 23682.49
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 9069.47
ACD/KOC (pH 7.4): 23682.49
Polar Surface Area: 18 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 268.3±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) =  5.67
    Log Kow (Exper. database match) =  5.08
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-005  (Modified Grain method)
    MP  (exp database):  87 deg C
    BP  (exp database):  346 deg C
    Subcooled liquid VP: 0.000164 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.302
       log Kow used: 5.08 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.1 mg/L (25 deg C)
        Exper. Ref:  RICHARDSON,LT & MILLER,DM (1960)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017897 mg/L
    Wat Sol (Exper. database match) =  0.10
       Exper. Ref:  RICHARDSON,LT & MILLER,DM (1960)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.75E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.03E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.280E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (exp database)
  Log Kaw used:  -5.081  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3834
   Biowin2 (Non-Linear Model)     :   0.0162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5126  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9795  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2020
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1900
 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):  0.0219 Pa (0.000164 mm Hg)
  Log Koa (Koawin est  ): 10.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  0.00356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00493 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5478 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.255E+004
      Log Koc:  4.629 

 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 = 3.212 (BCF = 1628)
       log Kow used: 5.08 (expkow database)

 Volatilization from Water:
    Henry LC:  2.03E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       5364  hours   (223.5 days)
    Half-Life from Model Lake : 5.867E+004  hours   (2445 days)

 Removal In Wastewater Treatment:
    Total removal:              80.09  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0326          4.79         1000       
   Water     4.02            4.32e+003    1000       
   Soil      72.7            8.64e+003    1000       
   Sediment  23.3            3.89e+004    0          
     Persistence Time: 6.09e+003 hr




                    

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