ChemSpider 2D Image | 1-(4-Methylphenyl)-5-oxo-N-(4-phenyl-2-butanyl)-3-pyrrolidinecarboxamide | C22H26N2O2

1-(4-Methylphenyl)-5-oxo-N-(4-phenyl-2-butanyl)-3-pyrrolidinecarboxamide

  • Molecular FormulaC22H26N2O2
  • Average mass350.454 Da
  • Monoisotopic mass350.199432 Da
  • ChemSpider ID2235806

More details:

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

1-(4-Methylphenyl)-5-oxo-N-(4-phenyl-2-butanyl)-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-5-oxo-N-(4-phenyl-2-butanyl)-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(4-Méthylphényl)-5-oxo-N-(4-phényl-2-butanyl)-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-(4-methylphenyl)-N-(1-methyl-3-phenylpropyl)-5-oxo- [ACD/Index Name]
[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-N-(1-methyl-3-phenylpropyl)carboxamide
1-(4-methylphenyl)-5-oxo-N-(4-phenylbutan-2-yl)pyrrolidine-3-carboxamide
1-(4-methylphenyl)-N-(1-methyl-3-phenylpropyl)-5-oxo-3-pyrrolidinecarboxamide
1-(4-methylphenyl)-N-(1-methyl-3-phenylpropyl)-5-oxopyrrolidine-3-carboxamide
5-Oxo-1-p-tolyl-pyrrolidine-3-carboxylic acid (1-methyl-3-phenyl-propyl)-amide
825597-83-9 [RN]
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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: 640.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.5±3.0 kJ/mol
    Flash Point: 341.0±31.5 °C
    Index of Refraction: 1.582
    Molar Refractivity: 102.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 328.73
    ACD/KOC (pH 5.5): 2203.72
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 328.73
    ACD/KOC (pH 7.4): 2203.73
    Polar Surface Area: 49 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 307.4±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-012  (Modified Grain method)
    Subcooled liquid VP: 1.33E-009 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):  8.345
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.813E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -9.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2384
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1886  (months      )
   Biowin4 (Primary Survey Model) :   3.6208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0335
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8539
 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):  1.77E-007 Pa (1.33E-009 mm Hg)
  Log Koa (Koawin est  ): 12.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.9 
       Octanol/air (Koa) model:  1.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.9881 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.377 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.318E+004
      Log Koc:  4.635 

 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 = 1.886 (BCF = 76.87)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.345E+008  hours   (5.604E+006 days)
    Half-Life from Model Lake : 1.467E+009  hours   (6.113E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.0296          4.75         1000       
   Water     10.7            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.645           1.3e+004     0          
     Persistence Time: 2.39e+003 hr

    Click to predict properties on the Chemicalize site


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