ChemSpider 2D Image | 1-[4-({[2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL]CARBAMOYL}METHOXY)PHENYL]-5-OXOPYRROLIDINE-3-CARBOXAMIDE | C20H17ClF3N3O4

1-[4-({[2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL]CARBAMOYL}METHOXY)PHENYL]-5-OXOPYRROLIDINE-3-CARBOXAMIDE

  • Molecular FormulaC20H17ClF3N3O4
  • Average mass455.815 Da
  • Monoisotopic mass455.085968 Da
  • ChemSpider ID3054441

More details:

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

1-[4-({[2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL]CARBAMOYL}METHOXY)PHENYL]-5-OXOPYRROLIDINE-3-CARBOXAMIDE
1-[4-(2-{[2-Chlor-5-(trifluormethyl)phenyl]amino}-2-oxoethoxy)phenyl]-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-[4-(2-{[2-Chloro-5-(trifluoromethyl)phenyl]amino}-2-oxoethoxy)phenyl]-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-[4-(2-{[2-Chloro-5-(trifluorométhyl)phényl]amino}-2-oxoéthoxy)phényl]-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-[4-[2-[[2-chloro-5-(trifluoromethyl)phenyl]amino]-2-oxoethoxy]phenyl]-5-oxo- [ACD/Index Name]
1-(4-{2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy}phenyl)-5-oxo-3-pyrrolidinecarboxamide
1-[4-(2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxoethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide
1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
1-{4-[(2-Chloro-5-trifluoromethyl-phenylcarbamoyl)-methoxy]-phenyl}-5-oxo-pyrrolidine-3-carboxylic acid amide
446041-59-4 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 766.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 111.7±3.0 kJ/mol
    Flash Point: 417.6±32.9 °C
    Index of Refraction: 1.603
    Molar Refractivity: 105.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 31.87
    ACD/KOC (pH 5.5): 414.69
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 31.87
    ACD/KOC (pH 7.4): 414.67
    Polar Surface Area: 102 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 305.8±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-015  (Modified Grain method)
    Subcooled liquid VP: 2.23E-012 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):  152.3
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.854 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.114E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -15.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5901
   Biowin2 (Non-Linear Model)     :   0.3043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2515  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1483
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9344
 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):  2.97E-010 Pa (2.23E-012 mm Hg)
  Log Koa (Koawin est  ): 16.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+004 
       Octanol/air (Koa) model:  1.96E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.8444 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.542E+005
      Log Koc:  5.188 

 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 = 0.160 (BCF = 1.445)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.102E+014  hours   (1.292E+013 days)
    Half-Life from Model Lake : 3.384E+015  hours   (1.41E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.6e-005        8.06         1000       
   Water     45.4            4.32e+003    1000       
   Soil      54.5            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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