ChemSpider 2D Image | N-{[(3S,4S)-4-Benzyl-3-pyrrolidinyl]methyl}-4-chloro-N-phenylaniline | C24H25ClN2

N-{[(3S,4S)-4-Benzyl-3-pyrrolidinyl]methyl}-4-chloro-N-phenylaniline

  • Molecular FormulaC24H25ClN2
  • Average mass376.922 Da
  • Monoisotopic mass376.170624 Da
  • ChemSpider ID9806985
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

3-Pyrrolidinemethanamine, N-(4-chlorophenyl)-N-phenyl-4-(phenylmethyl)-, (3S,4S)- [ACD/Index Name]
N-{[(3S,4S)-4-Benzyl-3-pyrrolidinyl]methyl}-4-chlor-N-phenylanilin [German] [ACD/IUPAC Name]
N-{[(3S,4S)-4-Benzyl-3-pyrrolidinyl]methyl}-4-chloro-N-phenylaniline [ACD/IUPAC Name]
N-{[(3S,4S)-4-Benzyl-3-pyrrolidinyl]méthyl}-4-chloro-N-phénylaniline [French] [ACD/IUPAC Name]
N-{[(3s,4s)-4-Benzylpyrrolidin-3-Yl]methyl}-4-Chloro-N-Phenylaniline
0LS
10.1021/jm3017078

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

Density: 1.2±0.1 g/cm3
Boiling Point: 533.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.3±24.6 °C
Index of Refraction: 1.620
Molar Refractivity: 114.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 14.53
ACD/KOC (pH 5.5): 31.40
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 53.36
ACD/KOC (pH 7.4): 115.27
Polar Surface Area: 15 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 325.0±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) =  6.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-010  (Modified Grain method)
    Subcooled liquid VP: 6.39E-008 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):  0.05642
       log Kow used: 6.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.839E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.89  (KowWin est)
  Log Kaw used:  -7.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6451
   Biowin2 (Non-Linear Model)     :   0.2147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8984  (months      )
   Biowin4 (Primary Survey Model) :   2.8351  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2815
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6203
 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):  8.52E-006 Pa (6.39E-008 mm Hg)
  Log Koa (Koawin est  ): 14.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.3189 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.803 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.482E+006
      Log Koc:  6.542 

 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 = 4.606 (BCF = 4.036e+004)
       log Kow used: 6.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.856E+006  hours   (1.19E+005 days)
    Half-Life from Model Lake : 3.116E+007  hours   (1.298E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.79  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.00596         0.894        1000       
   Water     1.52            1.44e+003    1000       
   Soil      35.3            2.88e+003    1000       
   Sediment  63.1            1.3e+004     0          
     Persistence Time: 4.98e+003 hr




                    

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