ChemSpider 2D Image | 6-Chloro-2-(2-chlorophenyl)-1H-benzimidazol-1-ol | C13H8Cl2N2O

6-Chloro-2-(2-chlorophenyl)-1H-benzimidazol-1-ol

  • Molecular FormulaC13H8Cl2N2O
  • Average mass279.121 Da
  • Monoisotopic mass278.001373 Da
  • ChemSpider ID2875248

More details:

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

1H-Benzimidazole, 6-chloro-2-(2-chlorophenyl)-1-hydroxy- [ACD/Index Name]
6-Chlor-2-(2-chlorphenyl)-1H-benzimidazol-1-ol [German] [ACD/IUPAC Name]
6-Chloro-2-(2-chlorophenyl)-1H-benzimidazol-1-ol [ACD/IUPAC Name]
6-Chloro-2-(2-chlorophényl)-1H-benzimidazol-1-ol [French] [ACD/IUPAC Name]
338978-74-8 [RN]
6-chloro-2-(2-chlorophenyl)-1H-1,3-benzimidazol-1-ol
6-chloro-2-(2-chlorophenyl)-1H-1,3-benzodiazol-1-ol
MFCD00141361 [MDL number]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 502.8±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 257.9±31.8 °C
    Index of Refraction: 1.691
    Molar Refractivity: 71.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 360.51
    ACD/KOC (pH 5.5): 2353.79
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 356.53
    ACD/KOC (pH 7.4): 2327.83
    Polar Surface Area: 38 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 54.0±7.0 dyne/cm
    Molar Volume: 187.8±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-010  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  9.083
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.091E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2498
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1691  (months      )
   Biowin4 (Primary Survey Model) :   3.1143  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0484
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6365
 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):  4.35E-006 Pa (3.26E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.69 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7741 E-12 cm3/molecule-sec
      Half-Life =     0.678 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.843E+004
      Log Koc:  4.266 

 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 = 2.232 (BCF = 170.5)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.679E+007  hours   (1.95E+006 days)
    Half-Life from Model Lake : 5.104E+008  hours   (2.127E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.00352         16.3         1000       
   Water     8.78            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.65            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


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