ChemSpider 2D Image | [1-(2-Chlorobenzyl)-1H-benzimidazol-2-yl]methanol | C15H13ClN2O

[1-(2-Chlorobenzyl)-1H-benzimidazol-2-yl]methanol

  • Molecular FormulaC15H13ClN2O
  • Average mass272.729 Da
  • Monoisotopic mass272.071655 Da
  • ChemSpider ID660806

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

(1-(2-chlorobenzyl)-1H-benzo[d]imidazol-2-yl)methanol
[1-(2-Chlorbenzyl)-1H-benzimidazol-2-yl]methanol [German] [ACD/IUPAC Name]
[1-(2-Chlorobenzyl)-1H-benzimidazol-2-yl]methanol [ACD/IUPAC Name]
[1-(2-Chlorobenzyl)-1H-benzimidazol-2-yl]méthanol [French] [ACD/IUPAC Name]
[1-(2-Chloro-benzyl)-1H-benzoimidazol-2-yl]-methanol
{1-[(2-chlorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}methanol
1H-Benzimidazole-2-methanol, 1-[(2-chlorophenyl)methyl]- [ACD/Index Name]
MFCD01429307 [MDL number]
(1-[(2-CHLOROPHENYL)METHYL]-1H-1,3-BENZODIAZOL-2-YL)METHANOL
[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07806066 [DBID]
ZINC00210219 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 491.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 251.1±25.9 °C
    Index of Refraction: 1.646
    Molar Refractivity: 76.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 198.75
    ACD/KOC (pH 5.5): 1514.31
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 209.39
    ACD/KOC (pH 7.4): 1595.36
    Polar Surface Area: 38 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 210.7±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-011  (Modified Grain method)
    Subcooled liquid VP: 2.35E-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):  31.56
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.106E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -9.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5940
   Biowin2 (Non-Linear Model)     :   0.1466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5498  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0224
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2115
 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):  3.13E-007 Pa (2.35E-009 mm Hg)
  Log Koa (Koawin est  ): 12.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57 
       Octanol/air (Koa) model:  0.527 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.4687 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1202
      Log Koc:  3.080 

 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 = 1.127 (BCF = 13.39)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.116E+007  hours   (2.132E+006 days)
    Half-Life from Model Lake : 5.581E+008  hours   (2.325E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.0406          2.69         1000       
   Water     14.4            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.541           8.1e+003     0          
     Persistence Time: 1.45e+003 hr

    Click to predict properties on the Chemicalize site


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