ChemSpider 2D Image | N-{[1-(4-Fluorobenzyl)-1H-benzimidazol-2-yl]methyl}formamide | C16H14FN3O

N-{[1-(4-Fluorobenzyl)-1H-benzimidazol-2-yl]methyl}formamide

  • Molecular FormulaC16H14FN3O
  • Average mass283.300 Da
  • Monoisotopic mass283.112091 Da
  • ChemSpider ID2263555

More details:

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

Formamide, N-[[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]- [ACD/Index Name]
N-{[1-(4-Fluorbenzyl)-1H-benzimidazol-2-yl]methyl}formamid [German] [ACD/IUPAC Name]
N-{[1-(4-Fluorobenzyl)-1H-benzimidazol-2-yl]methyl}formamide [ACD/IUPAC Name]
N-{[1-(4-Fluorobenzyl)-1H-benzimidazol-2-yl]méthyl}formamide [French] [ACD/IUPAC Name]
{[1-(4-fluorobenzyl)-1H-benzimidazol-2-yl]methyl}formamide
890644-40-3 [RN]
N-({1-[(4-fluorophenyl)methyl]benzimidazol-2-yl}methyl)carboxamide
N-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]formamide
N-[1-(4-Fluoro-benzyl)-1H-benzoimidazol-2-ylmethyl]-formamide

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

ZINC04810432 [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: 565.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.9±27.3 °C
Index of Refraction: 1.624
Molar Refractivity: 79.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.11
ACD/KOC (pH 5.5): 379.60
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.61
ACD/KOC (pH 7.4): 412.12
Polar Surface Area: 47 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 225.1±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-010  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  180.2
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  379.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.289E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -10.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0128
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1119  (months      )
   Biowin4 (Primary Survey Model) :   3.6579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0323
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5099
 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):  2.32E-006 Pa (1.74E-008 mm Hg)
  Log Koa (Koawin est  ): 13.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  2.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.5504 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.193 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6277
      Log Koc:  3.798 

 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 = 1.040 (BCF = 10.97)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.656E+009  hours   (1.107E+008 days)
    Half-Life from Model Lake : 2.898E+010  hours   (1.207E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.000173        2.39         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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