ChemSpider 2D Image | 6-Methyl-1H-benzimidazol-5-ol | C8H8N2O

6-Methyl-1H-benzimidazol-5-ol

  • Molecular FormulaC8H8N2O
  • Average mass148.162 Da
  • Monoisotopic mass148.063660 Da
  • ChemSpider ID167068

More details:

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

150956-59-5 [RN]
1H-Benzimidazol-5-ol, 6-methyl- [ACD/Index Name]
5-Hydroxy-6-methyl-1H-benzimidazole
5-hydroxy-6-methyl-benzimidazole
6-Methyl-1H-benzimidazol-5-ol [ACD/IUPAC Name]
6-Methyl-1H-benzimidazol-5-ol [German] [ACD/IUPAC Name]
6-Méthyl-1H-benzimidazol-5-ol [French] [ACD/IUPAC Name]
18133-58-9 [RN]
1H-Benzimidazol-5-ol, 6-methyl- (9CI)
1H-Benzimidazol-5-ol,6-methyl-
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 445.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 223.3±23.2 °C
Index of Refraction: 1.719
Molar Refractivity: 43.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.74
ACD/KOC (pH 5.5): 36.21
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.66
ACD/KOC (pH 7.4): 117.94
Polar Surface Area: 49 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 69.9±3.0 dyne/cm
Molar Volume: 109.8±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-007  (Modified Grain method)
    Subcooled liquid VP: 5.84E-006 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):  2.272e+004
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.432E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -8.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8475
   Biowin2 (Non-Linear Model)     :   0.9161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8533  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4017
   Biowin6 (MITI Non-Linear Model):   0.3553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2587
 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):  0.000779 Pa (5.84E-006 mm Hg)
  Log Koa (Koawin est  ): 10.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00385 
       Octanol/air (Koa) model:  0.00284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.122 
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  0.185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2760 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.179 (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 = 0.302 (BCF = 2.006)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.693E+007  hours   (7.053E+005 days)
    Half-Life from Model Lake : 1.847E+008  hours   (7.695E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00105         1.28         1000       
   Water     31.7            360          1000       
   Soil      68.3            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 629 hr

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