ChemSpider 2D Image | MFCD03091357 | C15H10Cl2N4O

MFCD03091357

  • Molecular FormulaC15H10Cl2N4O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5275383

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Benzimidazole-6-carboxylic acid, 2-[(1E)-(2,4-dichlorophenyl)methylene]hydrazide [ACD/Index Name]
MFCD03091357
N'-[(E)-(2,4-Dichlorophenyl)methylene]-1H-benzimidazole-6-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(2,4-Dichlorophényl)méthylène]-1H-benzimidazole-6-carbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(2,4-Dichlorphenyl)methylen]-1H-benzimidazol-6-carbohydrazid [German] [ACD/IUPAC Name]
299167-86-5 [RN]
N'-(2,4-Dichlorobenzylidene)-1H-benzimidazole-6-carbohydrazide [ACD/IUPAC Name]
N-[(2,4-dichlorobenzylidene)amino]-3H-benzimidazole-5-carboxamide
N-[(E)-(2,4-dichlorobenzylidene)amino]-3H-benzimidazole-5-carboxamide
N'-[(E)-(2,4-dichlorophenyl)methylidene]-1H-benzimidazole-5-carbohydrazide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-013  (Modified Grain method)
    Subcooled liquid VP: 1.23E-010 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):  11.61
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.435E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -12.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2241
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0497  (months      )
   Biowin4 (Primary Survey Model) :   3.0364  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2189
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6034
 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):  1.64E-008 Pa (1.23E-010 mm Hg)
  Log Koa (Koawin est  ): 15.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  183 
       Octanol/air (Koa) model:  685 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4184 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.292E+004
      Log Koc:  4.111 

 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 = 1.850 (BCF = 70.81)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.97E+010  hours   (2.488E+009 days)
    Half-Life from Model Lake : 6.513E+011  hours   (2.714E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.00109         6.2          1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.515           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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