ChemSpider 2D Image | N-{2-[1-(2-Fluorobenzyl)-1H-benzimidazol-2-yl]ethyl}-2-methylpropanamide | C20H22FN3O

N-{2-[1-(2-Fluorobenzyl)-1H-benzimidazol-2-yl]ethyl}-2-methylpropanamide

  • Molecular FormulaC20H22FN3O
  • Average mass339.407 Da
  • Monoisotopic mass339.174683 Da
  • ChemSpider ID830086

More details:

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

N-{2-[1-(2-Fluorbenzyl)-1H-benzimidazol-2-yl]ethyl}-2-methylpropanamid [German] [ACD/IUPAC Name]
N-{2-[1-(2-Fluorobenzyl)-1H-benzimidazol-2-yl]ethyl}-2-methylpropanamide [ACD/IUPAC Name]
N-{2-[1-(2-Fluorobenzyl)-1H-benzimidazol-2-yl]éthyl}-2-méthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[2-[1-[(2-fluorophenyl)methyl]-1H-benzimidazol-2-yl]ethyl]-2-methyl- [ACD/Index Name]
695219-59-1 [RN]
N-(2-(1-(2-fluorobenzyl)-1H-benzo[d]imidazol-2-yl)ethyl)isobutyramide
N-(2-{1-[(2-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}ethyl)-2-methylpropanamide
N-(2-{1-[(2-fluorophenyl)methyl]benzimidazol-2-yl}ethyl)-2-methylpropanamide
N-[2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylpropanamide
N-{2-[1-(2-Fluoro-benzyl)-1H-benzoimidazol-2-yl]-ethyl}-isobutyramide

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

A3550/0150500 [DBID]
ZINC00560845 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 583.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.6±27.3 °C
Index of Refraction: 1.593
Molar Refractivity: 97.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 299.38
ACD/KOC (pH 5.5): 1942.90
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 367.40
ACD/KOC (pH 7.4): 2384.38
Polar Surface Area: 47 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 40.7±7.0 dyne/cm
Molar Volume: 287.6±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-011  (Modified Grain method)
    Subcooled liquid VP: 1.82E-009 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):  2.224
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.048E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -10.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0408
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9131  (months      )
   Biowin4 (Primary Survey Model) :   3.5084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1997
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9234
 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):  2.43E-007 Pa (1.82E-009 mm Hg)
  Log Koa (Koawin est  ): 14.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.4 
       Octanol/air (Koa) model:  122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.2390 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.197 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.364E+005
      Log Koc:  5.135 

 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 = 2.464 (BCF = 290.8)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+009  hours   (7.089E+007 days)
    Half-Life from Model Lake : 1.856E+010  hours   (7.733E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.00213         2.39         1000       
   Water     8.5             1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.33            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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