ChemSpider 2D Image | Amphetamine | C9H13N

Amphetamine

  • Molecular FormulaC9H13N
  • Average mass135.206 Da
  • Monoisotopic mass135.104797 Da
  • ChemSpider ID13852819

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Amphetamine [USAN] [Wiki]
(±)-amphetamine
(±)-α-Methylphenethylamine
(±)-β-Phenylisopropylamine
1-phenyl-2-aminopropane
1-Phenyl-2-propanamin [German] [ACD/IUPAC Name]
1-Phenyl-2-propanamine [ACD/IUPAC Name]
1-Phényl-2-propanamine [French] [ACD/IUPAC Name]
1-Phenylpropan-2-amine
200-458-3 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

610240_ALDRICH [DBID]
nchembio.2007.55-comp27 [DBID]
NSC 73713 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1171 (estimated with error: 83) NIST Spectra mainlib_335467, mainlib_125820, replib_235438, replib_248958, replib_245922, replib_247681, replib_313162
      1119 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 130 C; CAS no: 300629; Active phase: BP-1; Carrier gas: N2; Salt/Mix CASNO: 60-13-9; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.) NIST Spectra nist ri
      1122 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 25 m; Column type: Capillary; Start T: 130 C; CAS no: 300629; Active phase: BP-1; Carrier gas: N2; Salt/Mix CASNO: 60-13-9; Phase thickness: 1 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.) NIST Spectra nist ri
      1115 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 300629; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Salt/Mix CASNO: 60-13-9; Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri
      1105 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.49 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 100 C; End T: 275 C; End time: 15 min; Start time: 2 min; CAS no: 300629; Active phase: SE-30; Salt/Mix CASNO: 60-13-9; Phase thickness: 1.14 um; Data type: Kovats RI; Authors: Schepers, P.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A., Applicability of capillary gas chromatography to substance identification in toxicology by means of retention indices, J. Forensic Sci., 27(1), 1982, 49-60.) NIST Spectra nist ri
      1117 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 120 C; CAS no: 300629; Active phase: OV-101; Carrier gas: N2; Salt/Mix CASNO: 60-13-9; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G., Quantitation of the Information Content of Multi-Dimensional Gas Chromatography and Low- Resolution Mass Spectrometry in the Identification of Doping Drugs, J. Chromatogr., 172, 1979, 15-30.) NIST Spectra nist ri
      1130 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 300629; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W; Salt/Mix CASNO: 60-13-9; Data type: Kovats RI; Authors: McLinden, V.J.; Stenhouse, A.M., A chromatography system for drug identification, Forensic Sci. Int., 13, 1979, 71-79.) NIST Spectra nist ri
      1150 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 300629; Active phase: OV-1; Salt/Mix CASNO: 60-13-9; Data type: Kovats RI; Authors: Berninger, H.; Moller, M.R., Retentionsindices zur gaschromatographischen Identifizierung von Arzneimitteln, Arch. Toxicol., 37, 1977, 295-305.) NIST Spectra nist ri
      1110 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 300629; Active phase: SE-30; Salt/Mix CASNO: 60-13-9; Data type: Kovats RI; Authors: Moffat, A.C.; Stead, A.H.; Smalldon, K.W., Optimum use of paper, thin-layer and gas-liquid chromatography for the identification of basic drugs. III. Gas-liquid chromatography, J. Chromatogr., 90, 1974, 19-33.) NIST Spectra nist ri
      1132 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 300629; Active phase: Apiezon L; Salt/Mix CASNO: 60-13-9; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G., Quantitation of the Information Content of Multi-Dimensional Gas Chromatography and Low- Resolution Mass Spectrometry in the Identification of Doping Drugs, J. Chromatogr., 172, 1979, 15-30., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 300629; Active phase: Apiezon L; Substrate: Chromosorb W; Salt/Mix CASNO: 60-13-9; Data type: Kovats RI; Authors: Donike, M.; Stratmann, D., Gas-chromatographische identifizierung von stimulantien der phenylathylaminreihe mit hilfe der retnetions-indices, Z. Anal. Chem., 279(2), 1976, 129-131.) NIST Spectra nist ri
      1581 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 120 C; CAS no: 300629; Active phase: PEG-20M; Carrier gas: N2; Salt/Mix CASNO: 60-13-9; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G., Quantitation of the Information Content of Multi-Dimensional Gas Chromatography and Low- Resolution Mass Spectrometry in the Identification of Doping Drugs, J. Chromatogr., 172, 1979, 15-30., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 120 C; CAS no: 300629; Active phase: PEG-20M; Substrate: Chromosorb W; Salt/Mix CASNO: 60-13-9; Data type: Kovats RI; Authors: Donike, M.; Stratmann, D., Gas-chromatographische identifizierung von stimulantien der phenylathylaminreihe mit hilfe der retnetions-indices, Z. Anal. Chem., 279(2), 1976, 129-131.) NIST Spectra nist ri
      1587 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; CAS no: 300629; Active phase: Carbowax 20M; Salt/Mix CASNO: 60-13-9; Data type: Kovats RI; Authors: Moffat, A.C.; Stead, A.H.; Smalldon, K.W., Optimum use of paper, thin-layer and gas-liquid chromatography for the identification of basic drugs. III. Gas-liquid chromatography, J. Chromatogr., 90, 1974, 19-33.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1123 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 300629; Active phase: DB-1; Carrier gas: He; Salt/Mix CASNO: 60-13-9; Phase thickness: .25 um; Data type: Normal alkane RI; Authors: Yashiki, M.; Kojima, T.; Miyazaki, T.; Nagasawa, N.; Iwasaki, Y.; Hara, K., Detection of amphetamines in urine using head space-solid phase microextraction and chemical ionization selected ion monitoring, Forensic Sci. Int., 76, 1995, 169-177., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; End T: 300 C; CAS no: 300629; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb G AW DMCS (80-100 mesh); Salt/Mix CASNO: 60-13-9; Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 300629; Active phase: Methyl Silicone; Salt/Mix CASNO: 60-13-9; 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
      1125 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 160 C; End T: 300 C; CAS no: 300629; Active phase: Polymethylsiloxane, (PMS-20000); Carrier gas: He; Salt/Mix CASNO: 60-13-9; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Gambaro, V.; Saligari, E.; Froldi, R.; Bianchi, L., Analysis of street drugs by means of HRGC, Bollettino Chimico Farmaceutica, 36(4), 1997, 359-367.) NIST Spectra nist ri
      1126 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12 m; Column type: Capillary; CAS no: 300629; Active phase: Polymethylsiloxane, (PMS-20000); Carrier gas: He; Salt/Mix CASNO: 60-13-9; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Gambaro, V.; Saligari, E.; Froldi, R.; Bianchi, L., Analysis of street drugs by means of HRGC, Bollettino Chimico Farmaceutica, 36(4), 1997, 359-367.) NIST Spectra nist ri
      1118 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 300629; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMS; Salt/Mix CASNO: 60-13-9; Data type: Normal alkane RI; Authors: Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can.Soc.Forens.Sci.J., 9(2), 1975, 69-74., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 300629; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb W AW DMS (80-100 mesh); Salt/Mix CASNO: 60-13-9; Data type: Normal alkane RI; Authors: Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can. Soc. Forens. Sci. J., 9(2), 1976, 69-74., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 300629; Active phase: Polydimethyl siloxanes; Salt/Mix CASNO: 60-13-9; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      1116.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 300629; Active phase: Ultra-1; Carrier gas: N2; Salt/Mix CASNO: 60-13-9; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Georgakopoulos, C.G.; Kiburis, J.C.; Jurs, P.C., Prediction of Gas Chromatographic Relative Retention Times of Stimulants and Narcotics, Anal. Chem., 63(18), 1991, 2021-2024.) NIST Spectra nist ri
      1099.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 12 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 290 C; Start time: 1 min; CAS no: 300629; Active phase: SE-30; Carrier gas: He; Salt/Mix CASNO: 60-13-9; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Neill, G.P.; Davies, N.W.; McLean, S., Automated screening procedure using gas chromatography-mass spectrometry for identification of drugs after their extraction from biological samples, J. Chromatogr., 565, 1991, 207-224.) NIST Spectra nist ri
      1131.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 22 min; Start time: 1 min; CAS no: 300629; Active phase: DB-1; Carrier gas: He; Salt/Mix CASNO: 60-13-9; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Manca, D.; Ferron, L.; Weber, J-P., A System for Toxicological Screening by Capillary Gas Chromatography with Use of Drug Retention Index Based on Nitrogen-Containing Reference Compounds, Clin. Chem., 35(4), 1989, 601-607.) NIST Spectra nist ri
      1120 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 300629; Active phase: SE-30; Substrate: Gas Chrom P; Salt/Mix CASNO: 60-13-9; 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
      1145 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 300629; Active phase: OV-1; Substrate: Gas Chrom P; Salt/Mix CASNO: 60-13-9; 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
      1129 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (0.5 min) ^ 99 0C/min -> 100 0C (1 min) ^ 15 0C/min -> 280 0C (20 min); CAS no: 300629; Active phase: 5 % Phenyl methyl siloxane; Salt/Mix CASNO: 60-13-9; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Grigoriev, A.M.; Savchuk, S.A., Correlation of the parameters of screening libraries of the gas-chromatographic retention data, Rus. J. Anal. Chem. (Engl. Transl.), 65(4), 2010, 388-397, In original 400-409.) NIST Spectra nist ri
      1135 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (0.5 min) ^ 99 0C/min -> 100 0C (1 min) ^ 15 0C/min -> 280 0C (20 min); CAS no: 300629; Active phase: 5 % Phenyl methyl siloxane; Salt/Mix CASNO: 60-13-9; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Grigoriev, A.M.; Savchuk, S.A., Correlation of the parameters of screening libraries of the gas-chromatographic retention data, Rus. J. Anal. Chem. (Engl. Transl.), 65(4), 2010, 388-397, In original 400-409.) NIST Spectra nist ri
      1100.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 300629; Active phase: HG-5; Carrier gas: He; Salt/Mix CASNO: 60-13-9; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri
      1124.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 290 0C (9.5 min); CAS no: 300629; Active phase: DB-5; Carrier gas: He; Salt/Mix CASNO: 60-13-9; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vartiovaara, J.; Vuori, E.; Sunila, P., The advantage of dual-column approach and retention indices combined with refined reporting in gas chromatographic drug screening, J. Hi. Res. Chromatogr., 19, 1996, 313-321.) NIST Spectra nist ri
      1126.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 17 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 100 C; End T: 300 C; End time: 4 min; CAS no: 300629; Active phase: SE-54; Carrier gas: He; Salt/Mix CASNO: 60-13-9; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Lho, D.-S.; Shin, H.-S.; Kang, B.-K.; Park, J., Systematic analysis of stimulants and narcotic analgesics by gas chromatography with nitrogen specific detection and mass spectrometry, J. Anal. Toxicol., 14, 1990, 73-76.) NIST Spectra nist ri
      1110 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; End T: 150 C; CAS no: 300629; Active phase: DB-5; Carrier gas: He; Salt/Mix CASNO: 60-13-9; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Phillips, A.M.; Logan, B.K.; Stafford, D.T., Further applications for capillary gas chromatography in routine quantitative toxicological analyses, J. Hi. Res. Chromatogr., 13, 1990, 754-758.) NIST Spectra nist ri
      1099.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 110 C; End T: 290 C; End time: 6.5 min; Start time: 1 min; CAS no: 300629; Active phase: Ultra-2; Salt/Mix CASNO: 60-13-9; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Watts, V.W.; Simonick, T.F., A retention index library for commonly encountered drugs and metabolites using tri-n-alkylamines as reference compounds, nitrogen-phosphorus detectors, and dual capillary chromatography, J. Anal. Toxicol., 11, 1987, 210-214.) NIST Spectra nist ri
    • Retention Index (Linear):

      1125 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 12.5 m; Column type: Capillary; Description: 135C(4min) => 13C/min => 200C => 8C/min => 240C => 6C/min => 312C (6min); CAS no: 300629; Active phase: Methyl Silicone; Salt/Mix CASNO: 60-13-9; Phase thickness: 1.5 um; Data type: Linear RI; Authors: University Centre for Pharmacy, University of Groninger, Systematic toxicological analysis, 2003.) NIST Spectra nist ri
      1123 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 160 C; End T: 280 C; End time: 12 min; CAS no: 300629; Active phase: SPB-1; Carrier gas: He; Salt/Mix CASNO: 60-13-9; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Christ, D.W.; Noomano, P.; Rosas, M.; Rhone, D., Retention indices by wide-bore capillary gas chromatography with nitrogen-phosphorus detection, J. Anal. Toxicol., 12, 1988, 84-88.) NIST Spectra nist ri
      1100 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 300629; Active phase: Methyl Silicone; Salt/Mix CASNO: 60-13-9; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) NIST Spectra nist ri
      1105 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 300629; Active phase: Methyl Silicone; Salt/Mix CASNO: 60-13-9; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) NIST Spectra nist ri
      1108 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 300629; Active phase: Methyl Silicone; Salt/Mix CASNO: 60-13-9; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) NIST Spectra nist ri
      1110 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 300629; Active phase: Methyl Silicone; Salt/Mix CASNO: 60-13-9; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) NIST Spectra nist ri
      1112 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 300629; Active phase: Methyl Silicone; Salt/Mix CASNO: 60-13-9; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) NIST Spectra nist ri
      1115 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 300629; Active phase: Methyl Silicone; Salt/Mix CASNO: 60-13-9; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) NIST Spectra nist ri
      1117 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 300629; Active phase: Methyl Silicone; Salt/Mix CASNO: 60-13-9; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) NIST Spectra nist ri
      1120 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 300629; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Salt/Mix CASNO: 60-13-9; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 300629; Active phase: Methyl Silicone; Salt/Mix CASNO: 60-13-9; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) NIST Spectra nist ri
      1118 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 300629; Active phase: DB-1; Carrier gas: He; Salt/Mix CASNO: 60-13-9; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 17(2), 1984, 41-49., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 300629; Active phase: DB-1; Carrier gas: He; Salt/Mix CASNO: 60-13-9; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 341, 1985, 81-88.) NIST Spectra nist ri
      1111 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 295 C; CAS no: 300629; Active phase: SE-30; Carrier gas: He; Salt/Mix CASNO: 60-13-9; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Anderson, W.H.; Stafford, D.T., Applications of capillary gas chromatography in routine toxicological analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 247-254.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 201.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 87.4±9.3 °C
Index of Refraction: 1.527
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): -1.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 142.8±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) =  1.76
    Log Kow (Exper. database match) =  1.76
       Exper. Ref:  Sangster (1994)
    Log Kow (Exper. database match) =  1.76
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.31  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  203 deg C
    VP  (exp database):  2.40E-01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.803e+004
       log Kow used: 1.76 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5492.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.968E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (exp database)
  Log Kaw used:  -4.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0198
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8720  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2783
   Biowin6 (MITI Non-Linear Model):   0.2199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3872
 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):  32 Pa (0.24 mm Hg)
  Log Koa (Koawin est  ): 6.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-008 
       Octanol/air (Koa) model:  3.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-006 
       Mackay model           :  7.5E-006 
       Octanol/air (Koa) model:  2.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3528 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.44E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1109
      Log Koc:  3.045 

 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 = 0.655 (BCF = 4.521)
       log Kow used: 1.76 (expkow database)

 Volatilization from Water:
    Henry LC:  1.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      631.6  hours   (26.31 days)
    Half-Life from Model Lake :       6987  hours   (291.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.598           5.2          1000       
   Water     34.8            360          1000       
   Soil      64.5            720          1000       
   Sediment  0.0981          3.24e+003    0          
     Persistence Time: 401 hr




                    

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