ChemSpider 2D Image | 1-[3-(4-Chlorophenyl)-4-phenylbutyl]pyrrolidine | C20H24ClN

1-[3-(4-Chlorophenyl)-4-phenylbutyl]pyrrolidine

  • Molecular FormulaC20H24ClN
  • Average mass313.864 Da
  • Monoisotopic mass313.159729 Da
  • ChemSpider ID4071378

More details:

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

1-[3-(4-Chlorophenyl)-4-phenylbutyl]pyrrolidine [ACD/IUPAC Name]
1-[3-(4-Chlorophényl)-4-phénylbutyl]pyrrolidine [French] [ACD/IUPAC Name]
1-[3-(4-Chlorphenyl)-4-phenylbutyl]pyrrolidin [German] [ACD/IUPAC Name]
Pyrrolidine, 1-[3-(4-chlorophenyl)-4-phenylbutyl]- [ACD/Index Name]
1-[(3S)-3-(4-Chlorophenyl)-4-phenylbutyl]pyrrolidine [ACD/IUPAC Name]
896819-67-3 [RN]
AC1NKFWL
AGN-PC-0K9L7K
CHEMBL1507556
HMS2864K14
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 430.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.6±3.0 kJ/mol
    Flash Point: 214.4±27.3 °C
    Index of Refraction: 1.579
    Molar Refractivity: 94.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 4.63
    ACD/KOC (pH 5.5): 13.77
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 10.50
    ACD/KOC (pH 7.4): 31.23
    Polar Surface Area: 3 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 284.5±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-005 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):  0.3778
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-007  atm-m3/mole
   Group Method:   1.86E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.630E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -4.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4479
   Biowin2 (Non-Linear Model)     :   0.0610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9165  (months      )
   Biowin4 (Primary Survey Model) :   2.8094  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1140
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9130
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 11.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.0439 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.778 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.1608 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.232 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.965E+005
      Log Koc:  5.998 

 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 = 4.204 (BCF = 1.598e+004)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.577E+004  hours   (2324 days)
    Half-Life from Model Lake : 6.085E+005  hours   (2.536E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.45  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       0.0171          2.46         1000       
   Water     2               1.44e+003    1000       
   Soil      37.8            2.88e+003    1000       
   Sediment  60.2            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

    Click to predict properties on the Chemicalize site


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