ChemSpider 2D Image | N-[2-(2-Methyl-2-propanyl)phenyl]-1-[4-(2-methyl-2-propanyl)phenyl]-5-oxo-3-pyrrolidinecarboxamide | C25H32N2O2

N-[2-(2-Methyl-2-propanyl)phenyl]-1-[4-(2-methyl-2-propanyl)phenyl]-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC25H32N2O2
  • Average mass392.534 Da
  • Monoisotopic mass392.246368 Da
  • ChemSpider ID3186861

More details:

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

3-Pyrrolidinecarboxamide, N-[2-(1,1-dimethylethyl)phenyl]-1-[4-(1,1-dimethylethyl)phenyl]-5-oxo- [ACD/Index Name]
N-[2-(2-Methyl-2-propanyl)phenyl]-1-[4-(2-methyl-2-propanyl)phenyl]-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-[2-(2-Methyl-2-propanyl)phenyl]-1-[4-(2-methyl-2-propanyl)phenyl]-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-[2-(2-Méthyl-2-propanyl)phényl]-1-[4-(2-méthyl-2-propanyl)phényl]-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
(3S)-N-(2-tert-butylphenyl)-1-(4-tert-butylphenyl)-5-oxopyrrolidine-3-carboxamide
1-(4-tert-Butyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (2-tert-butyl-phenyl)-amide
352330-63-3 [RN]
AC1N0PI6
AGN-PC-0JZP6X
AKOS000344706
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2361/0099737 [DBID]
AG-205/15156176 [DBID]
EU-0085880 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 619.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 328.6±31.5 °C
    Index of Refraction: 1.579
    Molar Refractivity: 117.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.47
    ACD/LogD (pH 5.5): 5.24
    ACD/BCF (pH 5.5): 5636.41
    ACD/KOC (pH 5.5): 16848.09
    ACD/LogD (pH 7.4): 5.24
    ACD/BCF (pH 7.4): 5636.80
    ACD/KOC (pH 7.4): 16849.27
    Polar Surface Area: 49 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 352.4±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-012  (Modified Grain method)
    Subcooled liquid VP: 4.39E-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):  0.2962
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04786 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.121E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -8.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6131
   Biowin2 (Non-Linear Model)     :   0.3477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7990  (months      )
   Biowin4 (Primary Survey Model) :   3.3854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0529
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4096
 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):  5.85E-008 Pa (4.39E-010 mm Hg)
  Log Koa (Koawin est  ): 13.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.3 
       Octanol/air (Koa) model:  5.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.5686 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.756 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    :  1.816E+005
      Log Koc:  5.259 

 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 = 2.961 (BCF = 914.4)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.771E+007  hours   (7.379E+005 days)
    Half-Life from Model Lake : 1.932E+008  hours   (8.05E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.0834          5.51         1000       
   Water     9.41            1.44e+003    1000       
   Soil      74              2.88e+003    1000       
   Sediment  16.5            1.3e+004     0          
     Persistence Time: 2.26e+003 hr

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