ChemSpider 2D Image | Diethyl 1-Methylimidazole-4,5-dicarboxylate | C10H14N2O4

Diethyl 1-Methylimidazole-4,5-dicarboxylate

  • Molecular FormulaC10H14N2O4
  • Average mass226.229 Da
  • Monoisotopic mass226.095352 Da
  • ChemSpider ID10385473

More details:

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

1210-92-0 [RN]
1H-Imidazole-4,5-dicarboxylic acid, 1-methyl-, diethyl ester [ACD/Index Name]
1-Méthyl-1H-imidazole-4,5-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 1-methyl-1H-imidazole-4,5-dicarboxylate [ACD/IUPAC Name]
Diethyl 1-Methylimidazole-4,5-dicarboxylate
Diethyl-1-methyl-1H-imidazol-4,5-dicarboxylat [German] [ACD/IUPAC Name]
[1210-92-0] [RN]
1H-Pyrrolo[2,3-c]pyridine [ACD/Index Name] [ACD/IUPAC Name]
4,5-diethyl 1-methyl-1H-imidazole-4,5-dicarboxylate
4,5-diethyl 1-methylimidazole-4,5-dicarboxylate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 346.4±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.1±3.0 kJ/mol
    Flash Point: 163.3±22.3 °C
    Index of Refraction: 1.527
    Molar Refractivity: 57.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.86
    ACD/KOC (pH 5.5): 240.24
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 14.86
    ACD/KOC (pH 7.4): 240.24
    Polar Surface Area: 70 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 40.0±7.0 dyne/cm
    Molar Volume: 185.6±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) =  1.26
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  340.01  (Adapted Stein & Brown method)
        Melting Pt (deg C):  60.78  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000106  (Modified Grain method)
        Subcooled liquid VP: 0.000227 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):  2684
           log Kow used: 1.26 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  40207 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.86E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.176E-008 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.26  (KowWin est)
      Log Kaw used:  -6.621  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.881
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9882
       Biowin2 (Non-Linear Model)     :   0.9996
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9796  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9793  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8348
       Biowin6 (MITI Non-Linear Model):   0.8726
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8976
     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):  0.0303 Pa (0.000227 mm Hg)
      Log Koa (Koawin est  ): 7.881
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.91E-005 
           Octanol/air (Koa) model:  1.87E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00357 
           Mackay model           :  0.00787 
           Octanol/air (Koa) model:  0.00149 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   7.2214 E-12 cm3/molecule-sec
          Half-Life =     1.481 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    17.774 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00572 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  12.26
          Log Koc:  1.088 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
      Kb Half-Life at pH 8:     106.231  days   
      Kb Half-Life at pH 7:       2.908  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.269 (BCF = 1.858)
           log Kow used: 1.26 (estimated)
     Volatilization from Water:
        Henry LC:  5.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.503E+005  hours   (6262 days)
        Half-Life from Model Lake :  1.64E+006  hours   (6.831E+004 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       0.123           35.5         1000       
       Water     32.4            360          1000       
       Soil      67.4            720          1000       
       Sediment  0.0695          3.24e+003    0          
         Persistence Time: 612 hr

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