ChemSpider 2D Image | N-(5-Methyl-1,3-thiazol-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyrrolidinecarboxamide | C16H14F3N3O2S

N-(5-Methyl-1,3-thiazol-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyrrolidinecarboxamide

  • Molecular FormulaC16H14F3N3O2S
  • Average mass369.362 Da
  • Monoisotopic mass369.075867 Da
  • ChemSpider ID16782531

More details:

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

3-Pyrrolidinecarboxamide, N-(5-methyl-2-thiazolyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
N-(5-Methyl-1,3-thiazol-2-yl)-5-oxo-1-[3-(trifluormethyl)phenyl]-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-(5-Methyl-1,3-thiazol-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-(5-Méthyl-1,3-thiazol-2-yl)-5-oxo-1-[3-(trifluorométhyl)phényl]-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
5-Oxo-1-(3-trifluoromethyl-phenyl)-pyrrolidine-3-carboxylic acid (5-methyl-thiazol-2-yl)-amide
915927-26-3 [RN]
N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.605
    Molar Refractivity: 86.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.95
    ACD/KOC (pH 5.5): 626.33
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 34.93
    ACD/KOC (pH 7.4): 384.20
    Polar Surface Area: 91 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 251.5±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-011  (Modified Grain method)
    Subcooled liquid VP: 5.75E-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):  20.79
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.655E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -11.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5263
   Biowin2 (Non-Linear Model)     :   0.1250
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6867  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0531
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3492
 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):  7.67E-007 Pa (5.75E-009 mm Hg)
  Log Koa (Koawin est  ): 14.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91 
       Octanol/air (Koa) model:  51.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7005 E-12 cm3/molecule-sec
      Half-Life =     0.543 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.188E+004
      Log Koc:  4.340 

 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 = 1.425 (BCF = 26.59)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.679E+010  hours   (6.998E+008 days)
    Half-Life from Model Lake : 1.832E+011  hours   (7.634E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       3.69e-005       13           1000       
   Water     8.84            4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  0.139           3.89e+004    0          
     Persistence Time: 5.69e+003 hr

    Click to predict properties on the Chemicalize site


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