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ChemSpider 2D Image | 1-(2,4-Difluorophenyl)-N-(3-methoxypropyl)-1H-benzimidazole-5-carboxamide | C18H17F2N3O2

1-(2,4-Difluorophenyl)-N-(3-methoxypropyl)-1H-benzimidazole-5-carboxamide

  • Molecular FormulaC18H17F2N3O2
  • Average mass345.343 Da
  • Monoisotopic mass345.128876 Da
  • ChemSpider ID3302450

More details:

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

1-(2,4-Difluorophenyl)-N-(3-methoxypropyl)-1H-benzimidazole-5-carboxamide [ACD/IUPAC Name]
1-(2,4-Difluorophényl)-N-(3-méthoxypropyl)-1H-benzimidazole-5-carboxamide [French] [ACD/IUPAC Name]
1-(2,4-Difluorphenyl)-N-(3-methoxypropyl)-1H-benzimidazol-5-carboxamid [German] [ACD/IUPAC Name]
1H-Benzimidazole-5-carboxamide, 1-(2,4-difluorophenyl)-N-(3-methoxypropyl)- [ACD/Index Name]

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: 1.590
Molar Refractivity: 89.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.01
ACD/KOC (pH 5.5): 742.98
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.11
ACD/KOC (pH 7.4): 743.97
Polar Surface Area: 56 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 265.7±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  25.45
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  165.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -14.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1741
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5592  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0538
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6587
 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):  2.4E-007 Pa (1.8E-009 mm Hg)
  Log Koa (Koawin est  ): 17.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.5 
       Octanol/air (Koa) model:  1.2E+005 
   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 =  57.0714 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.249 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    :  3176
      Log Koc:  3.502 

 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 = 1.477 (BCF = 29.98)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.219E+013  hours   (1.341E+012 days)
    Half-Life from Model Lake : 3.512E+014  hours   (1.463E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       5.96e-008       4.5          1000       
   Water     8.16            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  0.151           3.89e+004    0          
     Persistence Time: 5.94e+003 hr

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