ChemSpider 2D Image | L-(-)-Ephedrine | C10H15NO

L-(-)-Ephedrine

  • Molecular FormulaC10H15NO
  • Average mass165.232 Da
  • Monoisotopic mass165.115356 Da
  • ChemSpider ID8935
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

L-(-)-Ephedrine
(-)-(1R,2S)-Ephedrine
(-)-a-(1-Methylaminoethyl)benzyl Alcohol
(-)-ephedrine
(-)-erythro-Ephedrine
(-)-α-(1-Methylaminoethyl)benzyl alcohol
(1R,2S)-(-)-2-Methylamino-1-phenyl-1-propanol
(1R,2S)-(-)-ephedrine
(1R,2S)-1-Hydroxy-2-(methylamino)-1-phenylpropane
(1R,2S)-2-(Methylamino)-1-phenyl-1-propanol [ACD/IUPAC Name]
More...

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

134910_ALDRICH [DBID]
45261_FLUKA [DBID]
AI3-02761 [DBID]
AIDS002645 [DBID]
AIDS-002645 [DBID]
BRN 4231286 [DBID]
C01575 [DBID]
CHEBI:15407 [DBID]
D00124 [DBID]
HSDB 3072 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1388 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 299423; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); 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
      1337 (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: 299423; Active phase: SE-30; 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
      1350 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 299423; Active phase: SE-30; 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., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 299423; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W; 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
      1370 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 299423; Active phase: OV-1; 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
      1360 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 299423; Active phase: OV-1; Carrier gas: N2; Substrate: Chromosorb G, AW-DMCS; Data type: Kovats RI; Authors: Berninger, H.; Grunnagel, R.; Mall, S.; Moller, M.R., Gas chromatographic identification of unknown substances from body fluids by menas of retention indices, Beitr. Gerichtl. Med., 33, 1975, 185-191.) NIST Spectra nist ri
      1365 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 299423; Active phase: OV-1; Carrier gas: N2; Substrate: Chromosorb G, AW-DMCS; Data type: Kovats RI; Authors: Berninger, H.; Grunnagel, R.; Mall, S.; Moller, M.R., Gas chromatographic identification of unknown substances from body fluids by menas of retention indices, Beitr. Gerichtl. Med., 33, 1975, 185-191.) NIST Spectra nist ri
      1381 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 299423; Active phase: Apiezon L; Substrate: Chromosorb W; 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
      2089 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 160 C; CAS no: 299423; Active phase: PEG-20M; Substrate: Chromosorb W; 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
      2082 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; CAS no: 299423; Active phase: Carbowax 20M; 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):

      1363 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 60 0C (2.5 min) ^ 30 0C/min -> 190 0C ^ 7 0C/min -> 295 9C (7 min); CAS no: 299423; Active phase: CP Sil 5 CB; Carrier gas: Helium; Phase thickness: 0.48 um; Data type: Normal alkane RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A., Applicability of capillary gas chromatography to systematic toxicological analysis: occurence of concentration-dependent retention behavior, J. Analyt. Toxicol., 7(4), 1983, 188-192., 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: 299423; Active phase: DB-1; Carrier gas: He; 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: 299423; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb G AW DMCS (80-100 mesh); 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: 299423; 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
      1352.4 (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: 299423; Active phase: Ultra-1; Carrier gas: N2; 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
      1365.1 (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: 299423; Active phase: SE-30; Carrier gas: He; 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
      1365.8 (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: 299423; Active phase: DB-1; Carrier gas: He; 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
      1350 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Description: 120 0X ^ 8 0C/min -> 270 0C ^ 25 0C/min -> 300 0C (5 min); CAS no: 299423; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stowell, A.; Wilson, L., Use of retention indices in drug screening by capillary gas chromatography, Rep. # CD 2362, Department of Scientific and Industrial Reseach, Chemistry Division, Lower Hutt, NZ, 1985, 32., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; CAS no: 299423; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stowell, A.; Wilson, L., Use of retention indices in drug screening by capillary gas chromatography, Rep. # CD 2362, Department of Scientific and Industrial Reseach, Chemistry Division, Lower Hutt, NZ, 1985, 32., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; CAS no: 299423; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stowell, A.; Wilson, L., Use of retention indices in drug screening by capillary gas chromatography, Rep. # CD 2362, Department of Scientific and Industrial Reseach, Chemistry Division, Lower Hutt, NZ, 1985, 32., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; CAS no: 299423; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Malamakhov, A.C., Evaluation of Molecular Weights of Organic Compounds based on Retention Parameters at Chromato-Spectral Analysys. Additional Criterion of Molecular Ions' Identification, Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, , 1987, 101-106, In original 101-106., 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: 299423; 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.) NIST Spectra nist ri
      1346 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Description: 120 0X ^ 8 0C/min -> 270 0C ^ 25 0C/min -> 300 0C (5 min); CAS no: 299423; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stowell, A.; Wilson, L., Use of retention indices in drug screening by capillary gas chromatography, Rep. # CD 2362, Department of Scientific and Industrial Reseach, Chemistry Division, Lower Hutt, NZ, 1985, 32.) NIST Spectra nist ri
      1348 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Description: 120 0X ^ 8 0C/min -> 270 0C ^ 25 0C/min -> 300 0C (5 min); CAS no: 299423; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stowell, A.; Wilson, L., Use of retention indices in drug screening by capillary gas chromatography, Rep. # CD 2362, Department of Scientific and Industrial Reseach, Chemistry Division, Lower Hutt, NZ, 1985, 32.) NIST Spectra nist ri
      1351 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Description: 120 0X ^ 8 0C/min -> 270 0C ^ 25 0C/min -> 300 0C (5 min); CAS no: 299423; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stowell, A.; Wilson, L., Use of retention indices in drug screening by capillary gas chromatography, Rep. # CD 2362, Department of Scientific and Industrial Reseach, Chemistry Division, Lower Hutt, NZ, 1985, 32.) NIST Spectra nist ri
      1352 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Description: 120 0X ^ 8 0C/min -> 270 0C ^ 25 0C/min -> 300 0C (5 min); CAS no: 299423; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stowell, A.; Wilson, L., Use of retention indices in drug screening by capillary gas chromatography, Rep. # CD 2362, Department of Scientific and Industrial Reseach, Chemistry Division, Lower Hutt, NZ, 1985, 32.) NIST Spectra nist ri
      1357 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Description: 120 0X ^ 8 0C/min -> 270 0C ^ 25 0C/min -> 300 0C (5 min); CAS no: 299423; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stowell, A.; Wilson, L., Use of retention indices in drug screening by capillary gas chromatography, Rep. # CD 2362, Department of Scientific and Industrial Reseach, Chemistry Division, Lower Hutt, NZ, 1985, 32.) NIST Spectra nist ri
      1358 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Description: 120 0X ^ 8 0C/min -> 270 0C ^ 25 0C/min -> 300 0C (5 min); CAS no: 299423; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stowell, A.; Wilson, L., Use of retention indices in drug screening by capillary gas chromatography, Rep. # CD 2362, Department of Scientific and Industrial Reseach, Chemistry Division, Lower Hutt, NZ, 1985, 32., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 299423; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
      1355 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; CAS no: 299423; Active phase: SE-30; Data type: Normal alkane RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A., Applicability of capillary gas chromatography to systematic toxicological analysis: occurence of concentration-dependent retention behavior, J. Analyt. Toxicol., 7(4), 1983, 188-192.) NIST Spectra nist ri
      1370 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 299423; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300., 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: 299423; 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., 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: 299423; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMS; 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: 299423; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb W AW DMS (80-100 mesh); 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.) NIST Spectra nist ri
      1376.7 (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: 299423; Active phase: SE-54; Carrier gas: He; 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
      1339 (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: 299423; Active phase: DB-5; Carrier gas: He; 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
      1370.9 (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: 299423; Active phase: Ultra-2; 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
      1356 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 299423; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
      1361 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 299423; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
      1366 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 299423; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 299423; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
      1368 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 299423; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
      1398 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 299423; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
      1400 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 299423; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
      1403 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 299423; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
      2064 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 299423; Active phase: Carbowax 20M / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
      2072 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 299423; Active phase: Carbowax 20M / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
      2085 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 299423; Active phase: Carbowax 20M / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
    • Retention Index (Linear):

      1365 (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: 299423; Active phase: Methyl Silicone; 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
      1376 (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: 299423; Active phase: SPB-1; Carrier gas: He; 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
      1330 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 250 C; CAS no: 299423; Active phase: CBP-1; Carrier gas: N2; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri
      1350 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Description: 120C=>8C/min=>270C=>25C/min=>300C; CAS no: 299423; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Stowell, A.; Wilson, L.W., A simple approach to the interlaboratory transfer of drug retention indices determined by temperature programmed capillary gas chromatography, J. Forensic Sci., 32(5), 1987, 1214-1220., 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: 299423; Active phase: DB-1; Carrier gas: He; 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: 299423; Active phase: DB-1; Carrier gas: He; 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
      1336 (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: 299423; Active phase: SE-30; Carrier gas: He; 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
      1370 (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: 299423; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; 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.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 255.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 85.6±0.0 °C
Index of Refraction: 1.529
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): -1.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.12
Polar Surface Area: 32 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 162.7±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) =  0.68
    Log Kow (Exper. database match) =  0.89
       Exper. Ref:  Kril,MB & Fung,HL (1990)
    Log Kow (Exper. database match) =  1.13
       Exper. Ref:  Avdeef,A (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0107  (Modified Grain method)
    MP  (exp database):  40 deg C
    BP  (exp database):  225 deg C
    Subcooled liquid VP: 0.0147 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):  7.148e+004
       log Kow used: 1.13 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.36e+004 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6425e+005 mg/L
    Wat Sol (Exper. database match) =  63600.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.255E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (exp database)
  Log Kaw used:  -8.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1095
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0404  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7870  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3965
   Biowin6 (MITI Non-Linear Model):   0.3268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5953
 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):  1.96 Pa (0.0147 mm Hg)
  Log Koa (Koawin est  ): 9.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-006 
       Octanol/air (Koa) model:  0.000935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.53E-005 
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.0696 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.7414 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.287 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.2
      Log Koc:  1.915 

 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 = -0.480 (BCF = 0.3312)
       log Kow used: 1.13 (expkow database)

 Volatilization from Water:
    Henry LC:  8.65E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.701E+006  hours   (3.625E+005 days)
    Half-Life from Model Lake : 9.492E+007  hours   (3.955E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0019          2.57         1000       
   Water     33.5            360          1000       
   Soil      66.5            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 616 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form