ChemSpider 2D Image | 1-(2,4-Dimethoxyphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-3-pyrrolidinecarboxamide | C20H19F3N2O4

1-(2,4-Dimethoxyphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-3-pyrrolidinecarboxamide

  • Molecular FormulaC20H19F3N2O4
  • Average mass408.371 Da
  • Monoisotopic mass408.129700 Da
  • ChemSpider ID17532559

More details:

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

1-(2,4-Dimethoxyphenyl)-5-oxo-N-[3-(trifluormethyl)phenyl]-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-(2,4-Dimethoxyphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(2,4-Diméthoxyphényl)-5-oxo-N-[3-(trifluorométhyl)phényl]-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-(2,4-dimethoxyphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]carboxamide
1-(2,4-dimethoxyphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
1-(2,4-Dimethoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (3-trifluoromethyl-phenyl)-amide
924964-63-6 [RN]
MFCD09269085

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 648.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 345.8±31.5 °C
    Index of Refraction: 1.570
    Molar Refractivity: 98.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 123.75
    ACD/KOC (pH 5.5): 1095.08
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 123.75
    ACD/KOC (pH 7.4): 1095.10
    Polar Surface Area: 68 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 300.6±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-012  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  15.6
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.428E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -10.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7168
   Biowin2 (Non-Linear Model)     :   0.8052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5591  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3033
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9714
 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):  1.8E-007 Pa (1.35E-009 mm Hg)
  Log Koa (Koawin est  ): 13.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.7 
       Octanol/air (Koa) model:  8.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.3741 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.289E+004
      Log Koc:  4.110 

 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 = 1.320 (BCF = 20.91)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.957E+009  hours   (1.649E+008 days)
    Half-Life from Model Lake : 4.317E+010  hours   (1.799E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.000791        1.79         1000       
   Water     10.6            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  0.122           3.89e+004    0          
     Persistence Time: 5.06e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement