ChemSpider 2D Image | 4-Fluoro-N-[1-(2-phenoxyethyl)-1H-benzimidazol-2-yl]benzamide | C22H18FN3O2

4-Fluoro-N-[1-(2-phenoxyethyl)-1H-benzimidazol-2-yl]benzamide

  • Molecular FormulaC22H18FN3O2
  • Average mass375.396 Da
  • Monoisotopic mass375.138306 Da
  • ChemSpider ID956155

More details:

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

4-Fluor-N-[1-(2-phenoxyethyl)-1H-benzimidazol-2-yl]benzamid [German] [ACD/IUPAC Name]
4-Fluoro-N-[1-(2-phenoxyethyl)-1H-benzimidazol-2-yl]benzamide [ACD/IUPAC Name]
4-Fluoro-N-[1-(2-phénoxyéthyl)-1H-benzimidazol-2-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-fluoro-N-[1-(2-phenoxyethyl)-1H-benzimidazol-2-yl]- [ACD/Index Name]
372978-43-3 [RN]
4-Fluoro-N-[1-(2-phenoxy-ethyl)-1H-benzoimidazol-2-yl]-benzamide
4-fluoro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide

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

BAS 01403345 [DBID]
BIM-0047710.P001 [DBID]
CBMicro_047691 [DBID]
ChemDiv1_010354 [DBID]
ZINC00860936 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.625
    Molar Refractivity: 105.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.02
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1704.92
    ACD/KOC (pH 5.5): 6898.90
    ACD/LogD (pH 7.4): 4.63
    ACD/BCF (pH 7.4): 1938.60
    ACD/KOC (pH 7.4): 7844.46
    Polar Surface Area: 56 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 46.8±7.0 dyne/cm
    Molar Volume: 299.4±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-013  (Modified Grain method)
    Subcooled liquid VP: 6.16E-011 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):  0.2418
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.330E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -12.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2290
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8723  (months      )
   Biowin4 (Primary Survey Model) :   3.6070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1402
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5242
 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):  8.21E-009 Pa (6.16E-011 mm Hg)
  Log Koa (Koawin est  ): 17.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  365 
       Octanol/air (Koa) model:  4.82E+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 = 234.0073 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 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    :  1.264E+005
      Log Koc:  5.102 

 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 = 3.136 (BCF = 1366)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.533E+010  hours   (3.972E+009 days)
    Half-Life from Model Lake :  1.04E+012  hours   (4.333E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.00114         1.1          1000       
   Water     6.37            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  18.6            1.3e+004     0          
     Persistence Time: 3.38e+003 hr

    Click to predict properties on the Chemicalize site


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