ChemSpider 2D Image | Benzphetamine | C17H21N

Benzphetamine

  • Molecular FormulaC17H21N
  • Average mass239.355 Da
  • Monoisotopic mass239.167404 Da
  • ChemSpider ID2251

More details:






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

(±)-benzphetamine
101-47-3 [RN]
Benzeneethanamine, N,α-dimethyl-N-(phenylmethyl)- [ACD/Index Name]
Benzphetamine [USAN] [Wiki]
BENZPHETAMINE, (±)-
N,a-Dimethyl-N-(phenylmethyl)benzeneethanamine
N,α-Dimethyl-N-(phenylmethyl)benzeneethanamine
N-Benzyl-N,a-dimethylphenethylamine
N-Benzyl-N-methyl-1-phenyl-2-propanamin [German] [ACD/IUPAC Name]
N-Benzyl-N-methyl-1-phenyl-2-propanamine [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 3203999 [DBID]
C07538 [DBID]
HSDB 3294 [DBID]
NSC10937 [DBID]
U-0441 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1849 (estimated with error: 83) NIST Spectra mainlib_113859, mainlib_250592, replib_125704, replib_312999, replib_335570, replib_248965
      1834 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 156081; 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
      1860 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 156081; 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
      2392 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 190 C; CAS no: 156081; Active phase: PEG-20M; 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., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 190 C; CAS no: 156081; 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
    • Retention Index (Normal Alkane):

      1855 (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: 156081; 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: 156081; 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
      1837.1 (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: 40 K/min; Start T: 80 C; End T: 280 C; End time: 1 min; Start time: 2 min; CAS no: 156081; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Valentine, J.L.; Middleton, R., GC-MS identification of sympathomimetic amine drugs in urine: rapid methodology applicable for emergency clinical toxicology, J. Anal. Toxicol., 24, 2000, 211-222.) NIST Spectra nist ri
      1816.2 (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: 13 K/min; Start T: 85 C; End T: 250 C; Start time: 0.5 min; CAS no: 156081; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Meatherall, R., Rapid GC-MS confirmation of urinary amphetamine and methamphetamine as their propylchloroformate derivatives, J. Anal. Toxicol., 19, 1995, 316-322.) NIST Spectra nist ri
      1802.7 (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: 156081; 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
      1850 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 156081; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Pearson, E.F.; Brown, C., The development and applications of the computer system of the Home Office Central Research Establishment, Instrument Applications in Forensic Drug Chemistry, Proceedings of the International Symposium, May 29-30, 1978, 1978, 299.) NIST Spectra nist ri
      1840.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 100C(2min) =>30C/min =>205C=>2.5C/min =>240C =>30C/min =>290C; CAS no: 156081; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sporkert, F.; Pragst, F., Use of headspace solid-phase microextraction (HS-SPME) in hair analysis for organic compounds, Forensic Sci. Int., 107, 2000, 129-148.) NIST Spectra nist ri
      1828.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 75 C; End T: 320 C; End time: 2 min; CAS no: 156081; Active phase: Ultra-2; Phase thickness: 0.11 um; Data type: Normal alkane RI; Authors: Hemmersbach, P.; de la Torre, R., Review. Stimulants, narcotics and .beta.-blockers: 25 years of development in analytical techniques for doping control, J. Chromatogr. B, 687, 1996, 221-238.) NIST Spectra nist ri
      1821.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 100 C; End T: 290 C; End time: 4 min; CAS no: 156081; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Solans, A.; Carnicero, M.; de la Torre, R.; Segura, J., Comprehensive screening procedure for detection of stimulants, narcotics, adrenergic drugs, and their metabolites in human urine, J. Anal. Toxicol., 19, 1995, 104-114.) NIST Spectra nist ri
      1856.1 (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: 156081; 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
      1807 (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: 185 C; End T: 270 C; CAS no: 156081; 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
      1831.5 (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: 156081; 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
    • Retention Index (Linear):

      1806 (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: 156081; 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
      1850 (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: 156081; 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: 334.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 141.5±18.9 °C
Index of Refraction: 1.562
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 5.91
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 32.86
ACD/KOC (pH 7.4): 160.63
Polar Surface Area: 3 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 240.1±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000104  (Modified Grain method)
    Subcooled liquid VP: 0.000343 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):  80.29
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.080E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -4.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7392
   Biowin2 (Non-Linear Model)     :   0.8267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3846  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1556  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1639
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2108
 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):  0.0457 Pa (0.000343 mm Hg)
  Log Koa (Koawin est  ): 8.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E-005 
       Octanol/air (Koa) model:  0.000198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00236 
       Mackay model           :  0.00522 
       Octanol/air (Koa) model:  0.0156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.1489 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00379 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.045E+004
      Log Koc:  4.906 

 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 = 2.488 (BCF = 307.6)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2163  hours   (90.14 days)
    Half-Life from Model Lake : 2.373E+004  hours   (988.8 days)

 Removal In Wastewater Treatment:
    Total removal:              36.85  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0955          2.35         1000       
   Water     16.5            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  5.41            8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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