ChemSpider 2D Image | 4-Fluoro-N-{[1-(2-methyl-2-propen-1-yl)-1H-benzimidazol-2-yl]methyl}benzamide | C19H18FN3O

4-Fluoro-N-{[1-(2-methyl-2-propen-1-yl)-1H-benzimidazol-2-yl]methyl}benzamide

  • Molecular FormulaC19H18FN3O
  • Average mass323.364 Da
  • Monoisotopic mass323.143402 Da
  • ChemSpider ID3300267

More details:






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

4-Fluor-N-{[1-(2-methyl-2-propen-1-yl)-1H-benzimidazol-2-yl]methyl}benzamid [German] [ACD/IUPAC Name]
4-Fluoro-N-{[1-(2-methyl-2-propen-1-yl)-1H-benzimidazol-2-yl]methyl}benzamide [ACD/IUPAC Name]
4-Fluoro-N-{[1-(2-méthyl-2-propén-1-yl)-1H-benzimidazol-2-yl]méthyl}benzamide [French] [ACD/IUPAC Name]
4-Fluoro-N-{[1-(2-methylprop-2-en-1-yl)-1H-benzimidazol-2-yl]methyl}benzamide
Benzamide, 4-fluoro-N-[[1-(2-methyl-2-propen-1-yl)-1H-benzimidazol-2-yl]methyl]- [ACD/Index Name]
(4-fluorophenyl)-N-{[1-(2-methylprop-2-enyl)benzimidazol-2-yl]methyl}carboxamide

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

IFLab1_002332 [DBID]
ZINC01927071 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 539.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.8±28.7 °C
Index of Refraction: 1.600
Molar Refractivity: 92.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 287.80
ACD/KOC (pH 5.5): 1928.54
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 328.64
ACD/KOC (pH 7.4): 2202.14
Polar Surface Area: 47 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 41.2±7.0 dyne/cm
Molar Volume: 271.5±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-011  (Modified Grain method)
    Subcooled liquid VP: 3.04E-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):  1.924
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.180E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -10.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0062
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0234  (months      )
   Biowin4 (Primary Survey Model) :   3.6001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0336
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7032
 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):  4.05E-007 Pa (3.04E-009 mm Hg)
  Log Koa (Koawin est  ): 14.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4 
       Octanol/air (Koa) model:  85.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.4805 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.959E+004
      Log Koc:  4.471 

 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 = 2.607 (BCF = 404.1)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.685E+008  hours   (3.202E+007 days)
    Half-Life from Model Lake : 8.384E+009  hours   (3.493E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.00259         1.56         1000       
   Water     8.36            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.04            1.3e+004     0          
     Persistence Time: 2.88e+003 hr




                    

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