ChemSpider 2D Image | Methyl 7-methyl-2-propyl-5-benzimidazolecarboxylate | C13H16N2O2

Methyl 7-methyl-2-propyl-5-benzimidazolecarboxylate

  • Molecular FormulaC13H16N2O2
  • Average mass232.278 Da
  • Monoisotopic mass232.121185 Da
  • ChemSpider ID8306350

More details:

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

1H-benzimidazole-5-carboxylic acid, 7-methyl-2-propyl-, methyl ester
1H-Benzimidazole-6-carboxylic acid, 4-methyl-2-propyl-, methyl ester [ACD/Index Name]
4-Méthyl-2-propyl-1H-benzimidazole-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-methyl-2-propyl-1H-benzimidazole-6-carboxylate [ACD/IUPAC Name]
Methyl 7-methyl-2-propyl-1H-benzimidazole-5-carboxylate
Methyl 7-methyl-2-propyl-5-benzimidazolecarboxylate
Methyl-4-methyl-2-propyl-1H-benzimidazol-6-carboxylat [German] [ACD/IUPAC Name]
152628-00-7 [RN]
1H-Benzimidazole-5-carboxylicacid, 7-methyl-2-propyl-, methyl ester
1H-Benzimidazole-5-carboxylicacid,7-methyl-2-propyl-,methyl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 434.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.4±23.2 °C
Index of Refraction: 1.594
Molar Refractivity: 67.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 43.94
ACD/KOC (pH 5.5): 455.94
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.13
ACD/KOC (pH 7.4): 727.72
Polar Surface Area: 55 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 198.6±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-008  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  60.78
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.891E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -6.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9205
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6764  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4173
   Biowin6 (MITI Non-Linear Model):   0.3010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1904
 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):  0.000211 Pa (1.58E-006 mm Hg)
  Log Koa (Koawin est  ): 9.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  0.00167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.34 
       Mackay model           :  0.533 
       Octanol/air (Koa) model:  0.118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6883 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.927 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  482.8
      Log Koc:  2.684 

 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 = 1.723 (BCF = 52.83)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.76E+005  hours   (7333 days)
    Half-Life from Model Lake :  1.92E+006  hours   (8.001E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.051           7.85         1000       
   Water     13.4            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.428           8.1e+003     0          
     Persistence Time: 1.62e+003 hr


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