ChemSpider 2D Image | 1-Benzyl-3-methyl-3-pyrrolidinecarbonitrile | C13H16N2

1-Benzyl-3-methyl-3-pyrrolidinecarbonitrile

  • Molecular FormulaC13H16N2
  • Average mass200.279 Da
  • Monoisotopic mass200.131348 Da
  • ChemSpider ID4262641

More details:

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

114373-05-6 [RN]
1-Benzyl-3-methyl-3-pyrrolidincarbonitril [German] [ACD/IUPAC Name]
1-Benzyl-3-methyl-3-pyrrolidinecarbonitrile [ACD/IUPAC Name]
1-Benzyl-3-méthyl-3-pyrrolidinecarbonitrile [French] [ACD/IUPAC Name]
1-Benzyl-3-methylpyrrolidine-3-carbonitrile
1-Benzyl-3-methyl-pyrrolidine-3-carbonitrile
3-Pyrrolidinecarbonitrile, 3-methyl-1-(phenylmethyl)- [ACD/Index Name]
MFCD05662778 [MDL number]
[114373-05-6] [RN]
3-methyl-1-(phenylmethyl)-3-pyrrolidinecarbonitrile

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 314.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 129.9±15.2 °C
Index of Refraction: 1.565
Molar Refractivity: 61.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.17
ACD/KOC (pH 5.5): 12.05
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 40.10
ACD/KOC (pH 7.4): 413.23
Polar Surface Area: 27 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 187.1±5.0 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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000105  (Modified Grain method)
    Subcooled liquid VP: 0.000525 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):  4561
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4721.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.067E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -7.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6981
   Biowin2 (Non-Linear Model)     :   0.9347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2293  (months      )
   Biowin4 (Primary Survey Model) :   3.0570  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2157
   Biowin6 (MITI Non-Linear Model):   0.0947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2789
 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):  0.07 Pa (0.000525 mm Hg)
  Log Koa (Koawin est  ): 9.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-005 
       Octanol/air (Koa) model:  0.000499 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00155 
       Mackay model           :  0.00342 
       Octanol/air (Koa) model:  0.0384 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2785 E-12 cm3/molecule-sec
      Half-Life =     0.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2323
      Log Koc:  3.366 

 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 = 0.854 (BCF = 7.145)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.576E+005  hours   (2.74E+004 days)
    Half-Life from Model Lake : 7.174E+006  hours   (2.989E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.00878         9.08         1000       
   Water     22.9            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  0.0926          1.3e+004     0          
     Persistence Time: 1.88e+003 hr

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