ChemSpider 2D Image | N-{[1-(2-Chloro-6-fluorobenzyl)-1H-benzimidazol-2-yl]methyl}-2-furamide | C20H15ClFN3O2

N-{[1-(2-Chloro-6-fluorobenzyl)-1H-benzimidazol-2-yl]methyl}-2-furamide

  • Molecular FormulaC20H15ClFN3O2
  • Average mass383.803 Da
  • Monoisotopic mass383.083679 Da
  • ChemSpider ID11076444

More details:

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

2-Furancarboxamide, N-[[1-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]- [ACD/Index Name]
N-{[1-(2-Chlor-6-fluorbenzyl)-1H-benzimidazol-2-yl]methyl}-2-furamid [German] [ACD/IUPAC Name]
N-{[1-(2-Chloro-6-fluorobenzyl)-1H-benzimidazol-2-yl]methyl}-2-furamide [ACD/IUPAC Name]
N-{[1-(2-Chloro-6-fluorobenzyl)-1H-benzimidazol-2-yl]méthyl}-2-furamide [French] [ACD/IUPAC Name]
920113-77-5 [RN]
N-({1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl}methyl)-2-furylcarbox amide
N-({1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl}methyl)-2-furylcarboxamide
N-[[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]methyl]furan-2-carboxamide
N-{[1-(2-chloro-6-fluorobenzyl)-1H-benzimidazol-2-yl]methyl}furan-2-carboxamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 638.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±3.0 kJ/mol
    Flash Point: 339.9±31.5 °C
    Index of Refraction: 1.653
    Molar Refractivity: 101.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 349.97
    ACD/KOC (pH 5.5): 2278.34
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 364.27
    ACD/KOC (pH 7.4): 2371.42
    Polar Surface Area: 60 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 49.8±7.0 dyne/cm
    Molar Volume: 276.6±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-013  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  0.7069
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0886 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.129E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -11.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2174
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6832  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3087
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1030
 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):  1.85E-008 Pa (1.39E-010 mm Hg)
  Log Koa (Koawin est  ): 16.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  162 
       Octanol/air (Koa) model:  3.63E+003 
   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 = 138.7306 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.071E+005
      Log Koc:  5.316 

 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 = 2.669 (BCF = 466.7)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.889E+010  hours   (1.204E+009 days)
    Half-Life from Model Lake : 3.152E+011  hours   (1.313E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00068         1.85         1000       
   Water     3.78            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  4.29            3.89e+004    0          
     Persistence Time: 8.21e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement