ChemSpider 2D Image | 1-(4-Fluorophenyl)-N-methyl-5-oxo-3-pyrrolidinecarboxamide | C12H13FN2O2

1-(4-Fluorophenyl)-N-methyl-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC12H13FN2O2
  • Average mass236.242 Da
  • Monoisotopic mass236.096100 Da
  • ChemSpider ID2165069

More details:

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

1-(4-Fluorophenyl)-N-methyl-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(4-Fluorophényl)-N-méthyl-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-N-methyl-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-(4-fluorophenyl)-N-methyl-5-oxo- [ACD/Index Name]
[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-N-methylcarboxamide
1-(4-Fluoro-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid methylamide
1-(4-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
Pyrrolidine-3-carboxamide, 1-(4-fluorophenyl)-5-oxo-N-methyl-

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

A2897/0122044 [DBID]
BIM-0012686.P001 [DBID]
CBMicro_012509 [DBID]
EU-0086738 [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: 550.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 286.5±30.1 °C
Index of Refraction: 1.556
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.02
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 37.52
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 37.52
Polar Surface Area: 49 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 184.7±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-008  (Modified Grain method)
    Subcooled liquid VP: 2E-006 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):  1667
       log Kow used: -0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.776e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.659E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -8.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2454
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1617  (months      )
   Biowin4 (Primary Survey Model) :   3.9312  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3651
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9615
 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):  0.000267 Pa (2E-006 mm Hg)
  Log Koa (Koawin est  ): 8.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.000104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.289 
       Mackay model           :  0.474 
       Octanol/air (Koa) model:  0.00829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0222 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  194.8
      Log Koc:  2.290 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.973E+007  hours   (8.223E+005 days)
    Half-Life from Model Lake : 2.153E+008  hours   (8.97E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000809        9.86         1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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