ChemSpider 2D Image | 1-(1-Methyl-1H-benzimidazol-2-yl)ethanol | C10H12N2O

1-(1-Methyl-1H-benzimidazol-2-yl)ethanol

  • Molecular FormulaC10H12N2O
  • Average mass176.215 Da
  • Monoisotopic mass176.094955 Da
  • ChemSpider ID88306

More details:

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

1-(1-Methyl-1H-benzimidazol-2-yl)ethanol [ACD/IUPAC Name]
1-(1-Methyl-1H-benzimidazol-2-yl)ethanol [German] [ACD/IUPAC Name]
1-(1-Méthyl-1H-benzimidazol-2-yl)éthanol [French] [ACD/IUPAC Name]
1H-Benzimidazole-2-methanol, α,1-dimethyl- [ACD/Index Name]
2-Benzimidazolemethanol, α,1-dimethyl-
1-(1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-ol
1-(1-methyl-1h-benzo[d]imidazol-2-yl)ethan-1-ol
1-(1-methyl-1H-benzo[d]imidazol-2-yl)ethanol
1-(1-Methyl-2-benzimidazolyl)ethanol
1-(1-methylbenzimidazol-2-yl)ethan-1-ol
More...

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

BRN 0149924 [DBID]
IFLab1_003793 [DBID]
NSC 44964 [DBID]
NSC44964 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 343.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 161.3±23.2 °C
    Index of Refraction: 1.608
    Molar Refractivity: 51.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 4.20
    ACD/KOC (pH 5.5): 87.22
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 6.13
    ACD/KOC (pH 7.4): 127.14
    Polar Surface Area: 38 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 41.9±7.0 dyne/cm
    Molar Volume: 147.5±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-007  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  4617
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24916 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 :   4.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.245E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -7.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8224
   Biowin2 (Non-Linear Model)     :   0.8354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9697  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7229  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3730
   Biowin6 (MITI Non-Linear Model):   0.3153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4611
 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):  0.00032 Pa (2.4E-006 mm Hg)
  Log Koa (Koawin est  ): 9.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00937 
       Octanol/air (Koa) model:  0.000273 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.253 
       Mackay model           :  0.429 
       Octanol/air (Koa) model:  0.0214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.6421 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.385 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.341 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.23
      Log Koc:  1.435 

 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 = -0.363 (BCF = 0.4337)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.855E+006  hours   (7.729E+004 days)
    Half-Life from Model Lake : 2.024E+007  hours   (8.432E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  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       0.0121          2.77         1000       
   Water     32.1            360          1000       
   Soil      67.8            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 616 hr

    Click to predict properties on the Chemicalize site


    Advertisement