ChemSpider 2D Image | 2-[1-(3-Chlorobenzyl)-1H-benzimidazol-2-yl]ethanol | C16H15ClN2O

2-[1-(3-Chlorobenzyl)-1H-benzimidazol-2-yl]ethanol

  • Molecular FormulaC16H15ClN2O
  • Average mass286.756 Da
  • Monoisotopic mass286.087280 Da
  • ChemSpider ID12193753

More details:

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

1H-Benzimidazole-2-ethanol, 1-[(3-chlorophenyl)methyl]- [ACD/Index Name]
2-[1-(3-Chlorbenzyl)-1H-benzimidazol-2-yl]ethanol [German] [ACD/IUPAC Name]
2-[1-(3-Chlorobenzyl)-1H-benzimidazol-2-yl]ethanol [ACD/IUPAC Name]
2-[1-(3-Chlorobenzyl)-1H-benzimidazol-2-yl]éthanol [French] [ACD/IUPAC Name]
2-(1-(3-chlorobenzyl)-1H-benzo[d]imidazol-2-yl)ethanol
2-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]ethanol
2-{1-[(3-chlorophenyl)methyl]-1,3-benzodiazol-2-yl}ethanol
2-{1-[(3-chlorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}ethan-1-ol
2-{1-[(3-chlorophenyl)methyl]benzimidazol-2-yl}ethan-1-ol
941823-66-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 510.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 262.6±27.3 °C
    Index of Refraction: 1.634
    Molar Refractivity: 81.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 185.18
    ACD/KOC (pH 5.5): 1374.70
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 228.90
    ACD/KOC (pH 7.4): 1699.29
    Polar Surface Area: 38 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 226.8±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-011  (Modified Grain method)
    Subcooled liquid VP: 1.05E-009 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):  9.987
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.158E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -8.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6420
   Biowin2 (Non-Linear Model)     :   0.2004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0301
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3000
 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):  1.4E-007 Pa (1.05E-009 mm Hg)
  Log Koa (Koawin est  ): 12.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.4 
       Octanol/air (Koa) model:  1.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.1066 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2172
      Log Koc:  3.337 

 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 = 1.505 (BCF = 31.99)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.95E+007  hours   (1.646E+006 days)
    Half-Life from Model Lake : 4.309E+008  hours   (1.795E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.0646          2.59         1000       
   Water     15              900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  1.79            8.1e+003     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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