ChemSpider 2D Image | 5-Oxo-1-phenyl-N-[3-(trifluoromethyl)phenyl]-3-pyrrolidinecarboxamide | C18H15F3N2O2

5-Oxo-1-phenyl-N-[3-(trifluoromethyl)phenyl]-3-pyrrolidinecarboxamide

  • Molecular FormulaC18H15F3N2O2
  • Average mass348.319 Da
  • Monoisotopic mass348.108551 Da
  • ChemSpider ID2157890

More details:






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

3-Pyrrolidinecarboxamide, 5-oxo-1-phenyl-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
5-Oxo-1-phenyl-N-[3-(trifluormethyl)phenyl]-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
5-Oxo-1-phenyl-N-[3-(trifluoromethyl)phenyl]-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
5-Oxo-1-phényl-N-[3-(trifluorométhyl)phényl]-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
(5-oxo-1-phenylpyrrolidin-3-yl)-N-[3-(trifluoromethyl)phenyl]carboxamide
296798-24-8 [RN]
5-oxo-1-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
5-Oxo-1-phenyl-pyrrolidine-3-carboxylic acid (3-trifluoromethyl-phenyl)-amide
6057-15-4 [RN]
ST51021330

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

BAS 00654676 [DBID]
BIM-0003877.P001 [DBID]
CBMicro_004007 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 574.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 301.1±30.1 °C
    Index of Refraction: 1.591
    Molar Refractivity: 85.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.40
    ACD/KOC (pH 5.5): 982.85
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.40
    ACD/KOC (pH 7.4): 982.85
    Polar Surface Area: 49 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 252.6±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) =  2.46
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  503.96  (Adapted Stein & Brown method)
        Melting Pt (deg C):  214.45  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.1E-010  (Modified Grain method)
        Subcooled liquid VP: 2.18E-008 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):  50.06
           log Kow used: 2.46 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.4482 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.54E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.923E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.46  (KowWin est)
      Log Kaw used:  -8.457  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.917
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6097
       Biowin2 (Non-Linear Model)     :   0.3952
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8300  (months      )
       Biowin4 (Primary Survey Model) :   3.4865  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1071
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1409
     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):  2.91E-006 Pa (2.18E-008 mm Hg)
      Log Koa (Koawin est  ): 10.917
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.03 
           Octanol/air (Koa) model:  0.0203 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.974 
           Mackay model           :  0.988 
           Octanol/air (Koa) model:  0.619 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  30.0691 E-12 cm3/molecule-sec
          Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.269 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.492E+004
          Log Koc:  4.397 
    
     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 = 1.196 (BCF = 15.7)
           log Kow used: 2.46 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.28E+007  hours   (5.331E+005 days)
        Half-Life from Model Lake : 1.396E+008  hours   (5.816E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.99  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.89  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       0.025           8.54         1000       
       Water     15.7            1.44e+003    1000       
       Soil      84.1            2.88e+003    1000       
       Sediment  0.125           1.3e+004     0          
         Persistence Time: 2.18e+003 hr
    
    
    
    
                        

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