ChemSpider 2D Image | 1-Ethyl-1H-imidazole-4,5-dicarboxylic acid | C7H8N2O4

1-Ethyl-1H-imidazole-4,5-dicarboxylic acid

  • Molecular FormulaC7H8N2O4
  • Average mass184.149 Da
  • Monoisotopic mass184.048401 Da
  • ChemSpider ID119089

More details:

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

1-Ethyl-1H-imidazol-4,5-dicarbonsäure [German] [ACD/IUPAC Name]
1-Ethyl-1H-imidazole-4,5-dicarboxylic acid [ACD/IUPAC Name]
1H-Imidazole-4,5-dicarboxylic acid, 1-ethyl- [ACD/Index Name]
86263-61-8 [RN]
Acide 1-éthyl-1H-imidazole-4,5-dicarboxylique [French] [ACD/IUPAC Name]
[86263-61-8] [RN]
1-ethylimidazole-4,5-dicarboxylic acid
AC1L35XQ
AG-H-47945
AGN-PC-0JMO43
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 508.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 261.5±25.9 °C
    Index of Refraction: 1.623
    Molar Refractivity: 42.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.79
    ACD/LogD (pH 5.5): -2.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 16.8±0.5 10-24cm3
    Surface Tension: 62.5±7.0 dyne/cm
    Molar Volume: 120.5±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-007  (Modified Grain method)
    Subcooled liquid VP: 4.38E-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):  9689
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25523 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.376E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -11.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0136
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9680  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9763
   Biowin6 (MITI Non-Linear Model):   0.9351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2182
 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):  0.000584 Pa (4.38E-006 mm Hg)
  Log Koa (Koawin est  ): 12.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00514 
       Octanol/air (Koa) model:  1.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.157 
       Mackay model           :  0.291 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0769 E-12 cm3/molecule-sec
      Half-Life =     1.511 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.72
      Log Koc:  1.137 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.843E+010  hours   (7.681E+008 days)
    Half-Life from Model Lake : 2.011E+011  hours   (8.379E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.21e-006       36.3         1000       
   Water     35.6            360          1000       
   Soil      64.3            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 602 hr

    Click to predict properties on the Chemicalize site


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