ChemSpider 2D Image | 1H-Benzimidazole-2-methanol, 5-amino- | C8H9N3O

1H-Benzimidazole-2-methanol, 5-amino-

  • Molecular FormulaC8H9N3O
  • Average mass163.177 Da
  • Monoisotopic mass163.074554 Da
  • ChemSpider ID732584

More details:

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

(5-Amino-1H-benzimidazol-2-yl)methanol [ACD/IUPAC Name]
(5-Amino-1H-benzimidazol-2-yl)methanol [German] [ACD/IUPAC Name]
(5-Amino-1H-benzimidazol-2-yl)méthanol [French] [ACD/IUPAC Name]
1H-Benzimidazole-2-methanol, 5-amino-
1H-Benzimidazole-2-methanol, 6-amino- [ACD/Index Name]
294656-36-3 [RN]
5-Amino-2-(hydroxymethyl)benzimidazole
(5-Amino-1 H -benzoimidazol-2-yl)-methanol
(5-amino-1h-1,3-benzodiazol-2-yl)methanol
(5-Amino-1H-benzo[d]imidazol-2-yl)methanol
More...

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

BAS 03421164 [DBID]
ZINC00366329 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 516.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 266.0±24.6 °C
    Index of Refraction: 1.795
    Molar Refractivity: 47.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.61
    ACD/LogD (pH 5.5): -0.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.06
    ACD/LogD (pH 7.4): -0.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.69
    Polar Surface Area: 75 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 91.9±3.0 dyne/cm
    Molar Volume: 111.2±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) =  -0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-010  (Modified Grain method)
    Subcooled liquid VP: 2.2E-008 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):  2.153e+005
       log Kow used: -0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.599E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.60  (KowWin est)
  Log Kaw used:  -12.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5948
   Biowin2 (Non-Linear Model)     :   0.4756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8636  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1991
   Biowin6 (MITI Non-Linear Model):   0.1023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3974
 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):  2.93E-006 Pa (2.2E-008 mm Hg)
  Log Koa (Koawin est  ): 12.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02 
       Octanol/air (Koa) model:  0.288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.4090 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.55
      Log Koc:  1.219 

 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: -0.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.43E+011  hours   (5.958E+009 days)
    Half-Life from Model Lake :  1.56E+012  hours   (6.5E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.88e-006       1.26         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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