ChemSpider 2D Image | N-(5-Chloro-2-methoxyphenyl)-1-(4-fluorophenyl)-5-oxo-3-pyrrolidinecarboxamide | C18H16ClFN2O3

N-(5-Chloro-2-methoxyphenyl)-1-(4-fluorophenyl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC18H16ClFN2O3
  • Average mass362.783 Da
  • Monoisotopic mass362.083344 Da
  • ChemSpider ID2236999

More details:

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

3-Pyrrolidinecarboxamide, N-(5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)-5-oxo- [ACD/Index Name]
N-(5-Chlor-2-methoxyphenyl)-1-(4-fluorphenyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-methoxyphenyl)-1-(4-fluorophenyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-(5-Chloro-2-méthoxyphényl)-1-(4-fluorophényl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
(3R)-N-(5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
1-(4-Fluoro-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (5-chloro-2-methoxy-phenyl)-amide
713082-01-0 [RN]
AC1MGOXH
AGN-PC-0K2QJ5
CHEMBL1449976
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/42815251 [DBID]
MLS000051071 [DBID]
SMR000078922 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 615.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 326.0±31.5 °C
    Index of Refraction: 1.627
    Molar Refractivity: 91.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 89.28
    ACD/KOC (pH 5.5): 866.91
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 89.29
    ACD/KOC (pH 7.4): 866.92
    Polar Surface Area: 59 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 57.7±3.0 dyne/cm
    Molar Volume: 259.2±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-011  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  133.3
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.586E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -10.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1346
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6174  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2147
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4721
 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):  3.47E-007 Pa (2.6E-009 mm Hg)
  Log Koa (Koawin est  ): 12.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65 
       Octanol/air (Koa) model:  0.865 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3497 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6656
      Log Koc:  3.823 

 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 = 0.733 (BCF = 5.412)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.217E+009  hours   (9.238E+007 days)
    Half-Life from Model Lake : 2.419E+010  hours   (1.008E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.00134         9.06         1000       
   Water     27.3            4.32e+003    1000       
   Soil      72.6            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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