ChemSpider 2D Image | 3-Benzyl-2-(1,1-diphenylethyl)pyrrolidine | C25H27N

3-Benzyl-2-(1,1-diphenylethyl)pyrrolidine

  • Molecular FormulaC25H27N
  • Average mass341.489 Da
  • Monoisotopic mass341.214355 Da
  • ChemSpider ID2587219

More details:

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

3-Benzyl-2-(1,1-diphenylethyl)pyrrolidin [German] [ACD/IUPAC Name]
3-Benzyl-2-(1,1-diphenylethyl)pyrrolidine [ACD/IUPAC Name]
3-Benzyl-2-(1,1-diphényléthyl)pyrrolidine [French] [ACD/IUPAC Name]
Pyrrolidine, 2-(1,1-diphenylethyl)-3-(phenylmethyl)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 472.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 251.4±15.6 °C
Index of Refraction: 1.591
Molar Refractivity: 108.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 21.88
ACD/KOC (pH 5.5): 41.86
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 49.73
ACD/KOC (pH 7.4): 95.13
Polar Surface Area: 12 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 321.8±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) =  6.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.71E-009  (Modified Grain method)
    Subcooled liquid VP: 3.59E-007 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):  0.192
       log Kow used: 6.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.038E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.52  (KowWin est)
  Log Kaw used:  -6.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9938
   Biowin2 (Non-Linear Model)     :   0.9713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2480  (months      )
   Biowin4 (Primary Survey Model) :   3.1910  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0706
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4602
 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):  4.79E-005 Pa (3.59E-007 mm Hg)
  Log Koa (Koawin est  ): 12.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0627 
       Octanol/air (Koa) model:  1.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.694 
       Mackay model           :  0.834 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.2746 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.764 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.484E+007
      Log Koc:  7.171 

 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 = 4.320 (BCF = 2.091e+004)
       log Kow used: 6.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.805E+004  hours   (2835 days)
    Half-Life from Model Lake : 7.425E+005  hours   (3.094E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.46  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.69  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       0.0204          2.44         1000       
   Water     1.86            1.44e+003    1000       
   Soil      34.9            2.88e+003    1000       
   Sediment  63.2            1.3e+004     0          
     Persistence Time: 4.59e+003 hr

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