ChemSpider 2D Image | 1-(4-Bromophenyl)-N-(4-cyanophenyl)-5-oxo-3-pyrrolidinecarboxamide | C18H14BrN3O2

1-(4-Bromophenyl)-N-(4-cyanophenyl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC18H14BrN3O2
  • Average mass384.227 Da
  • Monoisotopic mass383.026947 Da
  • ChemSpider ID3604898

More details:

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

1-(4-Bromophenyl)-N-(4-cyanophenyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(4-Bromophényl)-N-(4-cyanophényl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-(4-Bromphenyl)-N-(4-cyanphenyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-(4-bromophenyl)-N-(4-cyanophenyl)-5-oxo- [ACD/Index Name]
1-(4-Bromo-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (4-cyano-phenyl)-amide
1-(4-bromophenyl)-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
346458-20-6 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 706.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.4±3.0 kJ/mol
    Flash Point: 381.3±32.9 °C
    Index of Refraction: 1.682
    Molar Refractivity: 92.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.90
    ACD/KOC (pH 5.5): 635.84
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.90
    ACD/KOC (pH 7.4): 635.83
    Polar Surface Area: 73 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 71.2±5.0 dyne/cm
    Molar Volume: 244.4±5.0 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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-012  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  15.66
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.261E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -11.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1816
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0233  (months      )
   Biowin4 (Primary Survey Model) :   3.4855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1784
   Biowin6 (MITI Non-Linear Model):   0.0229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2637
 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):  3.67E-008 Pa (2.75E-010 mm Hg)
  Log Koa (Koawin est  ): 14.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  81.8 
       Octanol/air (Koa) model:  49.1 
   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 =  21.5248 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.963 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    :  3355
      Log Koc:  3.526 

 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 = 1.215 (BCF = 16.39)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.036E+010  hours   (1.265E+009 days)
    Half-Life from Model Lake : 3.312E+011  hours   (1.38E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.00118         11.9         1000       
   Water     14.8            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.125           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

    Click to predict properties on the Chemicalize site


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