ChemSpider 2D Image | 5,6-DICHLOROBENZIMIDAZOLE | C7H4Cl2N2

5,6-DICHLOROBENZIMIDAZOLE

  • Molecular FormulaC7H4Cl2N2
  • Average mass187.026 Da
  • Monoisotopic mass185.975159 Da
  • ChemSpider ID293966

More details:

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

1H-Benzimidazole, 5,6-dichloro- [ACD/Index Name]
1H-Benzimidazole,5,6-dichloro-
20076-54-4 [RN]
5,6-Dichlor-1H-benzimidazol [German] [ACD/IUPAC Name]
5,6-dichloro-1H-1,3-benzodiazole
5,6-Dichloro-1H-benzimidazole [ACD/IUPAC Name]
5,6-Dichloro-1H-benzimidazole [French] [ACD/IUPAC Name]
5,6-dichloro-1H-benzo[d]imidazole
5,6-DICHLOROBENZIMIDAZOLE
6478-73-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS129069 [DBID]
AIDS-129069 [DBID]
Maybridge1_006289 [DBID]
NCI60_002831 [DBID]
NCIMech_000265 [DBID]
NCIOpen2_002664 [DBID]
NSC 326397 [DBID]
NSC326397 [DBID]
NSC63938 [DBID]
ZINC00081227 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 426.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 244.6±8.8 °C
    Index of Refraction: 1.708
    Molar Refractivity: 46.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 81.64
    ACD/KOC (pH 5.5): 807.93
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 83.44
    ACD/KOC (pH 7.4): 825.72
    Polar Surface Area: 29 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 64.0±3.0 dyne/cm
    Molar Volume: 119.0±3.0 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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-006  (Modified Grain method)
    Subcooled liquid VP: 4.16E-005 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):  355.8
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  269.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.995E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -5.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2937
   Biowin2 (Non-Linear Model)     :   0.0246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3727  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2472  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1927
   Biowin6 (MITI Non-Linear Model):   0.0497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2548
 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):  0.00555 Pa (4.16E-005 mm Hg)
  Log Koa (Koawin est  ): 7.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000541 
       Octanol/air (Koa) model:  9.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0192 
       Mackay model           :  0.0415 
       Octanol/air (Koa) model:  0.00079 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3941 E-12 cm3/molecule-sec
      Half-Life =     1.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  289.1
      Log Koc:  2.461 

 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 = 1.243 (BCF = 17.51)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3985  hours   (166 days)
    Half-Life from Model Lake : 4.359E+004  hours   (1816 days)

 Removal In Wastewater Treatment:
    Total removal:               3.17  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.677           34.7         1000       
   Water     20              900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.17            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


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