ChemSpider 2D Image | 1-(4-Isopropylphenyl)-5-oxo-N-[2-(trifluoromethyl)phenyl]-3-pyrrolidinecarboxamide | C21H21F3N2O2

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

  • Molecular FormulaC21H21F3N2O2
  • Average mass390.399 Da
  • Monoisotopic mass390.155518 Da
  • ChemSpider ID2200382

More details:

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

1-(4-Isopropylphenyl)-5-oxo-N-[2-(trifluormethyl)phenyl]-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-(4-Isopropylphenyl)-5-oxo-N-[2-(trifluoromethyl)phenyl]-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(4-Isopropylphényl)-5-oxo-N-[2-(trifluorométhyl)phényl]-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-(4-Isopropylphenyl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
3-Pyrrolidinecarboxamide, 1-[4-(1-methylethyl)phenyl]-5-oxo-N-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
1-(4-Isopropyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (2-trifluoromethyl-phenyl)-amide
440109-36-4 [RN]
5-oxo-1-(4-propan-2-ylphenyl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
5-oxo-1-[4-(propan-2-yl)phenyl]-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

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

BAS 04901300 [DBID]
EU-0012746 [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: 598.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.5±30.1 °C
    Index of Refraction: 1.571
    Molar Refractivity: 99.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 662.94
    ACD/KOC (pH 5.5): 3640.94
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 662.94
    ACD/KOC (pH 7.4): 3640.94
    Polar Surface Area: 49 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 302.6±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-011  (Modified Grain method)
    Subcooled liquid VP: 4.27E-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):  4.791
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.077E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -8.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5162
   Biowin2 (Non-Linear Model)     :   0.0958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6402  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0352
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5042
 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):  5.69E-007 Pa (4.27E-009 mm Hg)
  Log Koa (Koawin est  ): 11.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27 
       Octanol/air (Koa) model:  0.0809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.4856 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.256E+005
      Log Koc:  5.099 

 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 = 1.883 (BCF = 76.4)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.969E+006  hours   (2.904E+005 days)
    Half-Life from Model Lake : 7.602E+007  hours   (3.168E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.0338          7.23         1000       
   Water     6.44            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.462           3.89e+004    0          
     Persistence Time: 5.4e+003 hr

    Click to predict properties on the Chemicalize site


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