ChemSpider 2D Image | 1-{2-[(4-Fluorobenzyl)oxy]-2-phenylethyl}-1H-benzimidazole | C22H19FN2O

1-{2-[(4-Fluorobenzyl)oxy]-2-phenylethyl}-1H-benzimidazole

  • Molecular FormulaC22H19FN2O
  • Average mass346.397 Da
  • Monoisotopic mass346.148132 Da
  • ChemSpider ID20560640

More details:

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

1-{2-[(4-Fluorbenzyl)oxy]-2-phenylethyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
1-{2-[(4-Fluorobenzyl)oxy]-2-phenylethyl}-1H-benzimidazole [ACD/IUPAC Name]
1-{2-[(4-Fluorobenzyl)oxy]-2-phényléthyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-[2-[(4-fluorophenyl)methoxy]-2-phenylethyl]- [ACD/Index Name]
1-(2-(4-fluorobenzyloxy)-2-phenylethyl)-1H-benzo[d]imidazole

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

Density: 1.2±0.1 g/cm3
Boiling Point: 506.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 259.8±32.9 °C
Index of Refraction: 1.602
Molar Refractivity: 102.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2141.77
ACD/KOC (pH 5.5): 7903.85
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2676.94
ACD/KOC (pH 7.4): 9878.81
Polar Surface Area: 27 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 42.1±7.0 dyne/cm
Molar Volume: 297.5±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-010  (Modified Grain method)
    Subcooled liquid VP: 2.78E-008 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):  0.317
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.616E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -7.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4466
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0401  (months      )
   Biowin4 (Primary Survey Model) :   3.3566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2006
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4873
 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):  3.71E-006 Pa (2.78E-008 mm Hg)
  Log Koa (Koawin est  ): 12.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.809 
       Octanol/air (Koa) model:  0.729 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0036 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.571E+005
      Log Koc:  5.196 

 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 = 3.189 (BCF = 1543)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  9.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.179E+006  hours   (4.914E+004 days)
    Half-Life from Model Lake : 1.287E+007  hours   (5.361E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.0456          3.95         1000       
   Water     7.47            1.44e+003    1000       
   Soil      67              2.88e+003    1000       
   Sediment  25.4            1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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