ChemSpider 2D Image | Methyl 1H-benzimidazole-5-carboxylate | C9H8N2O2

Methyl 1H-benzimidazole-5-carboxylate

  • Molecular FormulaC9H8N2O2
  • Average mass176.172 Da
  • Monoisotopic mass176.058578 Da
  • ChemSpider ID2059955

More details:

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

1H-Benzimidazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Benzimidazole-6-carboxylic acid, methyl ester [ACD/Index Name]
26663-77-4 [RN]
Methyl 1H-benzimidazole-5-carboxylate [ACD/IUPAC Name]
methyl 1H-benzo[d]imidazole-5-carboxylate
Methyl-1H-benzimidazol-5-carboxylat [German] [ACD/IUPAC Name]
[26663-77-4] [RN]
1H-Benzimidazole-5-carboxylic acid methyl ester
1H-Benzimidazole-5-carboxylic acid, methyl ester (9CI)
1H-Benzimidazole-5-carboxylicacidmethylester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
Maybridge4_002683 [DBID]
SDCCGMLS-0066161.P001 [DBID]
ZINC00161892 [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: 416.2±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 205.5±21.2 °C
    Index of Refraction: 1.648
    Molar Refractivity: 48.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.36
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 8.03
    ACD/KOC (pH 5.5): 149.85
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 8.95
    ACD/KOC (pH 7.4): 167.01
    Polar Surface Area: 55 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 133.0±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-006  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  7011
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9207.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.885E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -7.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8379
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9501  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8225  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5650
   Biowin6 (MITI Non-Linear Model):   0.5953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5466
 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):  0.00285 Pa (2.14E-005 mm Hg)
  Log Koa (Koawin est  ): 8.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  2.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0366 
       Mackay model           :  0.0776 
       Octanol/air (Koa) model:  0.00239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7836 E-12 cm3/molecule-sec
      Half-Life =     0.908 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0571 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.6
      Log Koc:  1.704 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.124 (BCF = 1.33)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.293E+005  hours   (1.372E+004 days)
    Half-Life from Model Lake : 3.592E+006  hours   (1.497E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0534          21.8         1000       
   Water     34.2            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 604 hr

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