ChemSpider 2D Image | N-[4-(Benzyloxy)phenyl]-1-(4-fluorophenyl)-5-oxo-3-pyrrolidinecarboxamide | C24H21FN2O3

N-[4-(Benzyloxy)phenyl]-1-(4-fluorophenyl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC24H21FN2O3
  • Average mass404.434 Da
  • Monoisotopic mass404.153625 Da
  • ChemSpider ID12516013

More details:

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

3-Pyrrolidinecarboxamide, 1-(4-fluorophenyl)-5-oxo-N-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
N-[4-(Benzyloxy)phenyl]-1-(4-fluorophenyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-[4-(Benzyloxy)phényl]-1-(4-fluorophényl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phenyl]-1-(4-fluorphenyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-N-[4-(phenylmethoxy)phenyl]carboxamide
1-(4-fluorophenyl)-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide
1-(4-Fluoro-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (4-benzyloxy-phenyl)-amide
879584-53-9 [RN]
MFCD07134744
N-[4-(benzyloxy)phenyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 701.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.7±3.0 kJ/mol
    Flash Point: 378.1±32.9 °C
    Index of Refraction: 1.644
    Molar Refractivity: 111.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 393.89
    ACD/KOC (pH 5.5): 2508.24
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 393.91
    ACD/KOC (pH 7.4): 2508.37
    Polar Surface Area: 59 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 308.0±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-013  (Modified Grain method)
    Subcooled liquid VP: 5.24E-011 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):  3.017
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22899 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.364E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -11.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4253
   Biowin2 (Non-Linear Model)     :   0.0211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7539  (months      )
   Biowin4 (Primary Survey Model) :   3.7706  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0778
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3520
 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):  6.99E-009 Pa (5.24E-011 mm Hg)
  Log Koa (Koawin est  ): 15.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  429 
       Octanol/air (Koa) model:  339 
   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 =  41.7562 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.074 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    :  1.619E+005
      Log Koc:  5.209 

 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 = 1.986 (BCF = 96.81)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.149E+010  hours   (8.953E+008 days)
    Half-Life from Model Lake : 2.344E+011  hours   (9.766E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.00754         6.15         1000       
   Water     9.45            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.793           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

    Click to predict properties on the Chemicalize site


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