ChemSpider 2D Image | 1H-Benzimidazol-1-ylmethanol | C8H8N2O

1H-Benzimidazol-1-ylmethanol

  • Molecular FormulaC8H8N2O
  • Average mass148.162 Da
  • Monoisotopic mass148.063660 Da
  • ChemSpider ID129209

More details:

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

19541-99-2 [RN]
1H-Benzimidazol-1-ylmethanol [ACD/IUPAC Name]
1H-Benzimidazol-1-ylmethanol [German] [ACD/IUPAC Name]
1H-Benzimidazol-1-ylméthanol [French] [ACD/IUPAC Name]
1H-Benzimidazole-1-methanol [ACD/Index Name]
1-Hydroxymethylbenzimidazole
N-(Hydroxymethyl)-1H-benzimidazole
N-(Hydroxymethyl)benzimidazole
T56 BN DNJ B1Q [WLN]
(1H-1,3-benzodiazol-1-yl)methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_000242 [DBID]
ZINC00043480 [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: 321.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 148.1±28.4 °C
Index of Refraction: 1.641
Molar Refractivity: 42.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 36.69
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.47
ACD/KOC (pH 7.4): 45.76
Polar Surface Area: 38 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 117.0±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-007  (Modified Grain method)
    Subcooled liquid VP: 5.46E-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):  1.406e+004
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4431e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.043E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -7.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8357
   Biowin2 (Non-Linear Model)     :   0.8831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0317  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7634  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5230
   Biowin6 (MITI Non-Linear Model):   0.5702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5177
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000728 Pa (5.46E-006 mm Hg)
  Log Koa (Koawin est  ): 8.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00412 
       Octanol/air (Koa) model:  0.000156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.13 
       Mackay model           :  0.248 
       Octanol/air (Koa) model:  0.0123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4090 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.257 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.43
      Log Koc:  1.018 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.492E+006  hours   (1.038E+005 days)
    Half-Life from Model Lake : 2.718E+007  hours   (1.133E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00746         6.51         1000       
   Water     35.6            360          1000       
   Soil      64.3            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 599 hr

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