ChemSpider 2D Image | 4-Chloro-N-(1-methyl-1H-benzimidazol-5-yl)benzamide | C15H12ClN3O

4-Chloro-N-(1-methyl-1H-benzimidazol-5-yl)benzamide

  • Molecular FormulaC15H12ClN3O
  • Average mass285.728 Da
  • Monoisotopic mass285.066895 Da
  • ChemSpider ID824767

More details:

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

4-Chlor-N-(1-methyl-1H-benzimidazol-5-yl)benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(1-methyl-1H-benzimidazol-5-yl)benzamide [ACD/IUPAC Name]
4-Chloro-N-(1-méthyl-1H-benzimidazol-5-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-(1-methyl-1H-benzimidazol-5-yl)- [ACD/Index Name]
489464-52-0 [RN]
4-Chloro-N-(1-methyl-1H-benzoimidazol-5-yl)-benzamide
4-chloro-N-(1-methylbenzimidazol-5-yl)benzamide

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

BAS 05022400 [DBID]
MLS000114443 [DBID]
SMR000091830 [DBID]
ZINC00549192 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.662
    Molar Refractivity: 79.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 43.87
    ACD/KOC (pH 5.5): 481.73
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.67
    ACD/KOC (pH 7.4): 633.28
    Polar Surface Area: 47 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 49.8±7.0 dyne/cm
    Molar Volume: 214.5±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  31.33
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.026E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -10.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6392
   Biowin2 (Non-Linear Model)     :   0.4078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3069  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0610
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9771
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 13.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  6.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.3864 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3797
      Log Koc:  3.579 

 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 = 1.713 (BCF = 51.6)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.555E+008  hours   (3.148E+007 days)
    Half-Life from Model Lake : 8.242E+009  hours   (3.434E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.00121         1.27         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.383           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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