ChemSpider 2D Image | 5-Methoxy-2-methyl-1H-benzimidazole | C9H10N2O

5-Methoxy-2-methyl-1H-benzimidazole

  • Molecular FormulaC9H10N2O
  • Average mass162.189 Da
  • Monoisotopic mass162.079315 Da
  • ChemSpider ID2749541

More details:

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

1H-benzimidazole, 5-methoxy-2-methyl-
1H-Benzimidazole, 6-methoxy-2-methyl- [ACD/Index Name]
4887-81-4 [RN]
5-Methoxy-2-methyl-1H-benzimidazol [German] [ACD/IUPAC Name]
5-Methoxy-2-methyl-1H-benzimidazole [ACD/IUPAC Name]
5-Méthoxy-2-méthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
[4887-81-4] [RN]
1H-Benzimidazole, 5-methoxy-2-methyl- (9CI)
2-(dihydroxymethyl)-2,5-dihydrofuran-2,5-diol
2-METHYL-5-METHOXYBENZIMIDAZOLE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00236078 [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: 375.6±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.9±3.0 kJ/mol
    Flash Point: 136.7±10.6 °C
    Index of Refraction: 1.629
    Molar Refractivity: 48.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 2.40
    ACD/KOC (pH 5.5): 34.14
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.03
    ACD/KOC (pH 7.4): 298.76
    Polar Surface Area: 38 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 135.4±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-006  (Modified Grain method)
    Subcooled liquid VP: 4.68E-005 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):  1716
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  794.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.907E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -6.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8569
   Biowin2 (Non-Linear Model)     :   0.9716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7078  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4914
   Biowin6 (MITI Non-Linear Model):   0.4633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2765
 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):  0.00624 Pa (4.68E-005 mm Hg)
  Log Koa (Koawin est  ): 7.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000481 
       Octanol/air (Koa) model:  1.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0171 
       Mackay model           :  0.037 
       Octanol/air (Koa) model:  0.00145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.8783 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.5
      Log Koc:  2.095 

 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 = 0.734 (BCF = 5.424)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.12E+004  hours   (1300 days)
    Half-Life from Model Lake : 3.405E+005  hours   (1.419E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.0606          1.28         1000       
   Water     31.6            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 865 hr

    Click to predict properties on the Chemicalize site


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