ChemSpider 2D Image | Cathine | C9H13NO

Cathine

  • Molecular FormulaC9H13NO
  • Average mass151.206 Da
  • Monoisotopic mass151.099716 Da
  • ChemSpider ID390189
  • defined stereocentres - 2 of 2 defined stereocentres


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

(1S,2S)-2-Amino-1-phenyl-1-propanol [German] [ACD/IUPAC Name]
(1S,2S)-2-Amino-1-phenyl-1-propanol [ACD/IUPAC Name]
(1S,2S)-2-Amino-1-phényl-1-propanol [French] [ACD/IUPAC Name]
(1S,2S)-2-amino-1-phenylpropan-1-ol
(aS)-a-((1S)-1-aminoethyl)benzenemethanol
207-754-1 [EINECS]
218-446-1 [EINECS]
4-13-00-01874 [Beilstein]
492-39-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DEA No. 1230 [DBID]
BRN 2802895 [DBID]
C08300 [DBID]
NCGC00016416-01 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1319 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 150 C; CAS no: 492397; Active phase: OV-101; Carrier gas: N2; 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
      1342 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 492397; Active phase: Apiezon L; 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: 150 C; CAS no: 492397; 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
    • Retention Index (Normal Alkane):

      1298.6 (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: 492397; 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
      1303 (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: 492397; 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
      1310 (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: 492397; 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
      1302 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 492397; 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
      1362 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 492397; 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
      1360.1 (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: 492397; 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
      1361 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 492397; 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
      1369 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 492397; 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
      1377 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 492397; 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
      2333 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 190 C; CAS no: 492397; 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
      2341 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 190 C; CAS no: 492397; 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
      2358 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 190 C; CAS no: 492397; 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):

      1303 (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: 492397; 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.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 288.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 128.1±21.8 °C
Index of Refraction: 1.558
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.81
ACD/LogD (pH 5.5): -2.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 46 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 141.1±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) =  0.22
    Log Kow (Exper. database match) =  0.67
       Exper. Ref:  Sangster (1994)
    Log Kow (Exper. database match) =  0.83
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000457  (Modified Grain method)
    MP  (exp database):  77.5-78 deg C
    Subcooled liquid VP: 0.00144 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):  1.493e+005
       log Kow used: 0.83 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0173e+005 mg/L
    Wat Sol (Exper. database match) =  20000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.090E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (exp database)
  Log Kaw used:  -8.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1162
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0714  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8072  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4378
   Biowin6 (MITI Non-Linear Model):   0.4165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6748
 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):  0.192 Pa (0.00144 mm Hg)
  Log Koa (Koawin est  ): 9.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-005 
       Octanol/air (Koa) model:  0.00103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000564 
       Mackay model           :  0.00125 
       Octanol/air (Koa) model:  0.0762 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.4766 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.63
      Log Koc:  1.753 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (expkow database)

 Volatilization from Water:
    Henry LC:  3.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.827E+007  hours   (7.614E+005 days)
    Half-Life from Model Lake : 1.993E+008  hours   (8.306E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000895        4.55         1000       
   Water     35.8            360          1000       
   Soil      64.1            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 600 hr




                    

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