ChemSpider 2D Image | Fenproporex | C12H16N2

Fenproporex

  • Molecular FormulaC12H16N2
  • Average mass188.269 Da
  • Monoisotopic mass188.131348 Da
  • ChemSpider ID55690

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

(±)-3-[(1-Methyl-2-phenylethyl)amino]propanenitrile
(±)-3-[(a-Methylphenethyl)amino]propionitrile
(±)-N-2-Cyanoethylamphetamine
16397-28-7 [RN]
239-772-0 [EINECS]
240-444-4 [EINECS]
3-((1-Methyl-2-phenylethyl)amino)propiononitrile
3-[(1-Phenyl-2-propanyl)amino]propanenitrile [ACD/IUPAC Name]
3-[(1-Phényl-2-propanyl)amino]propanenitrile [French] [ACD/IUPAC Name]
3-[(1-Phenyl-2-propanyl)amino]propannitril [German] [ACD/IUPAC Name]
More...

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

3URD5R3CW8 [DBID]
BRN 3082794 [DBID]
DEA No. 1575 [DBID]
W0194S5FOA [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1670 (estimated with error: 83) NIST Spectra mainlib_125738, replib_247655, replib_379660
    • Retention Index (Normal Alkane):

      1595.8 (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: 15686610; 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
      1611.9 (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: 15686610; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 333.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 155.5±23.2 °C
Index of Refraction: 1.518
Molar Refractivity: 57.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.33
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 4.40
ACD/KOC (pH 7.4): 67.16
Polar Surface Area: 36 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 190.9±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000888  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  126.5 @ 2 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9162
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6108.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.401E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -7.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3015
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6723  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2909
   Biowin6 (MITI Non-Linear Model):   0.1538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4392
 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):  0.118 Pa (0.000888 mm Hg)
  Log Koa (Koawin est  ): 9.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E-005 
       Octanol/air (Koa) model:  0.000248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000914 
       Mackay model           :  0.00202 
       Octanol/air (Koa) model:  0.0195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6135 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1915
      Log Koc:  3.282 

 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 = 0.635 (BCF = 4.32)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.18E+005  hours   (2.575E+004 days)
    Half-Life from Model Lake : 6.742E+006  hours   (2.809E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.0134          8.67         1000       
   Water     28.5            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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