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ChemSpider 2D Image | 2-[1-(2,6-Dichlorobenzyl)-1H-benzimidazol-2-yl]ethanol | C16H14Cl2N2O

2-[1-(2,6-Dichlorobenzyl)-1H-benzimidazol-2-yl]ethanol

  • Molecular FormulaC16H14Cl2N2O
  • Average mass321.201 Da
  • Monoisotopic mass320.048309 Da
  • ChemSpider ID12193748

More details:

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

1H-Benzimidazole-2-ethanol, 1-[(2,6-dichlorophenyl)methyl]- [ACD/Index Name]
2-[1-(2,6-Dichlorbenzyl)-1H-benzimidazol-2-yl]ethanol [German] [ACD/IUPAC Name]
2-[1-(2,6-Dichlorobenzyl)-1H-benzimidazol-2-yl]ethanol [ACD/IUPAC Name]
2-[1-(2,6-Dichlorobenzyl)-1H-benzimidazol-2-yl]éthanol [French] [ACD/IUPAC Name]
2-(1-(2,6-dichlorobenzyl)-1H-benzo[d]imidazol-2-yl)ethanol
2-[1-(2,6-Dichloro-benzyl)-1H-benzoimidazol-2-yl]-ethanol
2-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethanol
2-{1-[(2,6-dichlorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}ethan-1-ol
2-{1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl}ethan-1-ol
941479-00-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 533.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 276.2±30.1 °C
    Index of Refraction: 1.646
    Molar Refractivity: 85.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 517.44
    ACD/KOC (pH 5.5): 2959.93
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 573.67
    ACD/KOC (pH 7.4): 3281.57
    Polar Surface Area: 38 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 236.1±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-012  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  1.768
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.387E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -9.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4432
   Biowin2 (Non-Linear Model)     :   0.0201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1613  (months      )
   Biowin4 (Primary Survey Model) :   3.1146  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0744
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6068
 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):  3.79E-008 Pa (2.84E-010 mm Hg)
  Log Koa (Koawin est  ): 13.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  79.2 
       Octanol/air (Koa) model:  7.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.8738 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.325 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    :  3665
      Log Koc:  3.564 

 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 = 2.001 (BCF = 100.3)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.642E+007  hours   (2.351E+006 days)
    Half-Life from Model Lake : 6.154E+008  hours   (2.564E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.0507          2.65         1000       
   Water     11.2            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  7.81            1.3e+004     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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