ChemSpider 2D Image | 1-[2-(4-Fluorophenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)-5-oxo-3-pyrrolidinecarboxamide | C17H18FN3O3

1-[2-(4-Fluorophenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC17H18FN3O3
  • Average mass331.341 Da
  • Monoisotopic mass331.133209 Da
  • ChemSpider ID4964995

More details:






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

1-[2-(4-Fluorophenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-[2-(4-Fluorophényl)éthyl]-N-(5-méthyl-1,2-oxazol-3-yl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-[2-(4-Fluorphenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-[2-(4-fluorophenyl)ethyl]-N-(5-methyl-3-isoxazolyl)-5-oxo- [ACD/Index Name]
{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-N-(5-methylisoxazol-3-yl)carboxamide
1-[2-(4-Fluoro-phenyl)-ethyl]-5-oxo-pyrrolidine-3-carboxylic acid (5-methyl-isoxazol-3-yl)-amide
1-[2-(4-fluorophenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)-5-oxopyrrolidine-3-carboxamide
1-[2-(4-fluorophenyl)ethyl]-N-(5-methylisoxazol-3-yl)-5-oxopyrrolidine-3-carboxamide
MFCD07401057

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

BAS 13780875 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 607.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 321.1±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.77
ACD/KOC (pH 5.5): 215.49
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.77
ACD/KOC (pH 7.4): 215.49
Polar Surface Area: 75 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 249.6±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-011  (Modified Grain method)
    Subcooled liquid VP: 9.61E-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):  678.9
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1364.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.958E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -12.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3094
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8019  (months      )
   Biowin4 (Primary Survey Model) :   3.6569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1252
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4450
 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):  1.28E-006 Pa (9.61E-009 mm Hg)
  Log Koa (Koawin est  ): 13.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34 
       Octanol/air (Koa) model:  17.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.0242 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.243E+004
      Log Koc:  4.095 

 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 = 0.267 (BCF = 1.848)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.75E+011  hours   (7.292E+009 days)
    Half-Life from Model Lake : 1.909E+012  hours   (7.955E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       8.2e-006        1.34         1000       
   Water     39.4            1.44e+003    1000       
   Soil      60.5            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.37e+003 hr




                    

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