ChemSpider 2D Image | Ethyl 4-({[2-(trifluoromethyl)-1H-benzimidazol-1-yl]acetyl}amino)benzoate | C19H16F3N3O3

Ethyl 4-({[2-(trifluoromethyl)-1H-benzimidazol-1-yl]acetyl}amino)benzoate

  • Molecular FormulaC19H16F3N3O3
  • Average mass391.344 Da
  • Monoisotopic mass391.114380 Da
  • ChemSpider ID1036758

More details:

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

4-({2-[2-(Trifluorométhyl)-1H-benzimidazol-1-yl]acétyl}amino)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[2-(trifluoromethyl)-1H-benzimidazol-1-yl]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-({[2-(trifluoromethyl)-1H-benzimidazol-1-yl]acetyl}amino)benzoate [ACD/IUPAC Name]
Ethyl-4-({[2-(trifluormethyl)-1H-benzimidazol-1-yl]acetyl}amino)benzoat [German] [ACD/IUPAC Name]
4-[2-(2-Trifluoromethyl-benzoimidazol-1-yl)-acetylamino]-benzoic acid ethyl ester
433254-85-4 [RN]
ethyl 4-(2-(2-(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)acetamido)benzoate
ethyl 4-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]benzoate
ethyl 4-{2-[2-(trifluoromethyl)benzimidazolyl]acetylamino}benzoate

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

A2898/0122061 [DBID]
EU-0053545 [DBID]
ZINC01015412 [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: 553.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.3±30.1 °C
    Index of Refraction: 1.580
    Molar Refractivity: 95.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.95
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 462.93
    ACD/KOC (pH 5.5): 2815.42
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 463.06
    ACD/KOC (pH 7.4): 2816.20
    Polar Surface Area: 73 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 43.0±7.0 dyne/cm
    Molar Volume: 287.3±7.0 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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-012  (Modified Grain method)
    Subcooled liquid VP: 7.05E-010 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):  0.6629
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0893 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.470E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -11.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4251
   Biowin2 (Non-Linear Model)     :   0.1904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9074  (months      )
   Biowin4 (Primary Survey Model) :   3.4431  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2354
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3510
 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):  9.4E-008 Pa (7.05E-010 mm Hg)
  Log Koa (Koawin est  ): 16.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.9 
       Octanol/air (Koa) model:  2.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6121 E-12 cm3/molecule-sec
      Half-Life =     0.786 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.429 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    :  6735
      Log Koc:  3.828 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.652 (BCF = 449.1)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.378E+010  hours   (9.91E+008 days)
    Half-Life from Model Lake : 2.595E+011  hours   (1.081E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.000446        18.9         1000       
   Water     7.98            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  5.54            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

    Click to predict properties on the Chemicalize site


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