ChemSpider 2D Image | N-(4-Acetamidophenyl)-1-(4-chlorophenyl)-5-oxo-3-pyrrolidinecarboxamide | C19H18ClN3O3

N-(4-Acetamidophenyl)-1-(4-chlorophenyl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC19H18ClN3O3
  • Average mass371.818 Da
  • Monoisotopic mass371.103668 Da
  • ChemSpider ID2237058

More details:

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

3-Pyrrolidinecarboxamide, N-[4-(acetylamino)phenyl]-1-(4-chlorophenyl)-5-oxo- [ACD/Index Name]
N-(4-Acetamidophenyl)-1-(4-chlorophenyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-(4-Acétamidophényl)-1-(4-chlorophényl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
N-(4-Acetamidophenyl)-1-(4-chlorphenyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
(3S)-N-(4-acetamidophenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
1-(4-Chloro-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (4-acetylamino-phenyl)-amide
1-(4-CHLOROPHENYL)-N-(4-ACETAMIDOPHENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE
713082-55-4 [RN]
AC1MGP2E
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 760.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 110.8±3.0 kJ/mol
    Flash Point: 413.7±32.9 °C
    Index of Refraction: 1.677
    Molar Refractivity: 99.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.16
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 13.59
    ACD/KOC (pH 5.5): 225.31
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 13.59
    ACD/KOC (pH 7.4): 225.34
    Polar Surface Area: 79 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 68.6±3.0 dyne/cm
    Molar Volume: 264.1±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-014  (Modified Grain method)
    Subcooled liquid VP: 7.13E-012 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):  390.6
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.34E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -15.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0186
   Biowin2 (Non-Linear Model)     :   0.9778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0083  (months      )
   Biowin4 (Primary Survey Model) :   3.7622  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1101
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3134
 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):  9.51E-010 Pa (7.13E-012 mm Hg)
  Log Koa (Koawin est  ): 16.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E+003 
       Octanol/air (Koa) model:  1.28E+004 
   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 =  25.9962 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.937 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    :  5.047E+004
      Log Koc:  4.703 

 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 = 0.263 (BCF = 1.831)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.34E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.354E+014  hours   (5.64E+012 days)
    Half-Life from Model Lake : 1.477E+015  hours   (6.153E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.04e-005       9.87         1000       
   Water     39.5            1.44e+003    1000       
   Soil      60.4            2.88e+003    1000       
   Sediment  0.0907          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement