ChemSpider 2D Image | Methyl 1-benzylimidazole-5-carboxylate | C12H12N2O2

Methyl 1-benzylimidazole-5-carboxylate

  • Molecular FormulaC12H12N2O2
  • Average mass216.236 Da
  • Monoisotopic mass216.089874 Da
  • ChemSpider ID87473

More details:

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

1-Benzyl-1H-imidazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Imidazole-5-carboxylic acid, 1- (phenylmethyl)-, methyl ester
1H-Imidazole-5-carboxylic acid, 1-(phenylmethyl)-, methyl ester [ACD/Index Name]
1H-Imidazole-5-carboxylic acid, 1-(phenylmethyl)-, methyl ester (9CI)
277-646-7 [EINECS]
3-Benzyl-3H-imidazole-4-carboxylic acid methyl ester
73941-33-0 [RN]
Methyl 1-(phenylmethyl)-1H-imidazole-5-carboxylate
Methyl 1-benzyl-1H-imidazole-5-carboxylate [ACD/IUPAC Name]
Methyl 1-benzylimidazole-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

66RO5I0EOG [DBID]
BRN 0199825 [DBID]
CCRIS 4693 [DBID]
NSC 91543 [DBID]
NSC91543 [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: 381.8±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.0±3.0 kJ/mol
    Flash Point: 184.7±20.9 °C
    Index of Refraction: 1.575
    Molar Refractivity: 61.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 20.00
    ACD/KOC (pH 5.5): 293.98
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 20.75
    ACD/KOC (pH 7.4): 304.94
    Polar Surface Area: 44 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 43.0±7.0 dyne/cm
    Molar Volume: 187.2±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-006  (Modified Grain method)
    Subcooled liquid VP: 4.79E-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):  526.7
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1118.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.501E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -5.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9469
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8835  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7696  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4148
   Biowin6 (MITI Non-Linear Model):   0.3694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4712
 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):  0.00639 Pa (4.79E-005 mm Hg)
  Log Koa (Koawin est  ): 7.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00047 
       Octanol/air (Koa) model:  2.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0167 
       Mackay model           :  0.0362 
       Octanol/air (Koa) model:  0.00162 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5627 E-12 cm3/molecule-sec
      Half-Life =     0.609 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  317.4
      Log Koc:  2.502 

 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 = 0.955 (BCF = 9.009)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.065E+004  hours   (860.3 days)
    Half-Life from Model Lake : 2.254E+005  hours   (9391 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       0.493           14.6         1000       
   Water     24.4            360          1000       
   Soil      75              720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 581 hr

    Click to predict properties on the Chemicalize site


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