ChemSpider 2D Image | 2,2-Diphenyl-N-[2-(1-pyrrolidinylcarbonyl)phenyl]acetamide | C25H24N2O2

2,2-Diphenyl-N-[2-(1-pyrrolidinylcarbonyl)phenyl]acetamide

  • Molecular FormulaC25H24N2O2
  • Average mass384.470 Da
  • Monoisotopic mass384.183777 Da
  • ChemSpider ID1068527

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

2,2-Diphenyl-N-[2-(1-pyrrolidinylcarbonyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2,2-Diphenyl-N-[2-(1-pyrrolidinylcarbonyl)phenyl]acetamide [ACD/IUPAC Name]
2,2-Diphényl-N-[2-(1-pyrrolidinylcarbonyl)phényl]acétamide [French] [ACD/IUPAC Name]
2,2-diphenyl-N-[2-(pyrrolidin-1-ylcarbonyl)phenyl]acetamide
Benzeneacetamide, α-phenyl-N-[2-(1-pyrrolidinylcarbonyl)phenyl]- [ACD/Index Name]
2,2-diphenyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
2,2-diphenyl-N-[2-(pyrrolidinylcarbonyl)phenyl]acetamide
448908-84-7 [RN]
AC1LOX8T
AGN-PC-0K2WL7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TimTec1_002889 [DBID]
ZINC01088220 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 631.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.4±3.0 kJ/mol
    Flash Point: 335.6±31.5 °C
    Index of Refraction: 1.651
    Molar Refractivity: 114.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 710.03
    ACD/KOC (pH 5.5): 3824.25
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 710.03
    ACD/KOC (pH 7.4): 3824.25
    Polar Surface Area: 49 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 314.4±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-013  (Modified Grain method)
    Subcooled liquid VP: 1.57E-010 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):  0.3951
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21003 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.530E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -11.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2957
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2103  (months      )
   Biowin4 (Primary Survey Model) :   3.6451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0058
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7607
 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):  2.09E-008 Pa (1.57E-010 mm Hg)
  Log Koa (Koawin est  ): 16.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  143 
       Octanol/air (Koa) model:  2.86E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8634 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.435E+005
      Log Koc:  5.157 

 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 = 2.893 (BCF = 781.9)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.17E+010  hours   (4.876E+008 days)
    Half-Life from Model Lake : 1.277E+011  hours   (5.319E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.00391         5.72         1000       
   Water     7.37            1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  10.8            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

    Click to predict properties on the Chemicalize site


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