ChemSpider 2D Image | 1-(4-Chlorophenyl)-N-(4-methylphenyl)-5-oxo-3-pyrrolidinecarboxamide | C18H17ClN2O2

1-(4-Chlorophenyl)-N-(4-methylphenyl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC18H17ClN2O2
  • Average mass328.793 Da
  • Monoisotopic mass328.097870 Da
  • ChemSpider ID2158239

More details:

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

1-(4-Chlorophenyl)-N-(4-methylphenyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(4-Chlorophényl)-N-(4-méthylphényl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-(4-chlorophenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
1-(4-Chlorphenyl)-N-(4-methylphenyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-(4-chlorophenyl)-N-(4-methylphenyl)-5-oxo- [ACD/Index Name]
1-(4-Chloro-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid p-tolylamide
6064-54-6 [RN]
STK011057

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

BAS 00447890 [DBID]
BIM-0003911.P001 [DBID]
CBMicro_004059 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 627.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 333.4±31.5 °C
Index of Refraction: 1.649
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 149.65
ACD/KOC (pH 5.5): 1254.69
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 149.66
ACD/KOC (pH 7.4): 1254.72
Polar Surface Area: 49 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 247.3±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-011  (Modified Grain method)
    Subcooled liquid VP: 4.51E-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):  41.81
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.177E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -9.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8836
   Biowin2 (Non-Linear Model)     :   0.9075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0827  (months      )
   Biowin4 (Primary Survey Model) :   3.5503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1525
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0377
 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):  6.01E-007 Pa (4.51E-009 mm Hg)
  Log Koa (Koawin est  ): 12.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99 
       Octanol/air (Koa) model:  0.366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7558 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.693 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9161
      Log Koc:  3.962 

 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 = 1.372 (BCF = 23.55)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.32E+008  hours   (5.502E+006 days)
    Half-Life from Model Lake :  1.44E+009  hours   (6.002E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.0119          7.38         1000       
   Water     13              1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.163           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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