ChemSpider 2D Image | 1-Benzyl-1H-imidazole-4,5-dicarboxylic acid | C12H10N2O4

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

  • Molecular FormulaC12H10N2O4
  • Average mass246.219 Da
  • Monoisotopic mass246.064056 Da
  • ChemSpider ID149166

More details:

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

1-Benzyl-1H-imidazol-4,5-dicarbonsäure [German] [ACD/IUPAC Name]
1-Benzyl-1H-imidazole-4,5-dicarboxylic acid [ACD/IUPAC Name]
1H-Imidazole-4,5-dicarboxylic acid, 1-(phenylmethyl)- [ACD/Index Name]
42190-83-0 [RN]
Acide 1-benzyl-1H-imidazole-4,5-dicarboxylique [French] [ACD/IUPAC Name]
[42190-83-0] [RN]
1-benzylimidazole-4,5-dicarboxylic acid
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
BI-Dicarboxylic acid
MFCD04090191 [MDL number]

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

AN-465/41861758 [DBID]
MLS000077994 [DBID]
SMR000036582 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 553.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 288.5±27.3 °C
    Index of Refraction: 1.649
    Molar Refractivity: 63.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): -1.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 61.0±7.0 dyne/cm
    Molar Volume: 173.4±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.63E-010  (Modified Grain method)
    Subcooled liquid VP: 6.96E-008 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):  418.3
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  431.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.684E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -12.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1121
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8528  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7272
   Biowin6 (MITI Non-Linear Model):   0.7117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0055
 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):  9.28E-006 Pa (6.96E-008 mm Hg)
  Log Koa (Koawin est  ): 15.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.323 
       Octanol/air (Koa) model:  275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7547 E-12 cm3/molecule-sec
      Half-Life =     0.910 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  299.1
      Log Koc:  2.476 

 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: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.507E+011  hours   (1.461E+010 days)
    Half-Life from Model Lake : 3.825E+012  hours   (1.594E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       9.09e-007       21.8         1000       
   Water     21.9            360          1000       
   Soil      78              720          1000       
   Sediment  0.0848          3.24e+003    0          
     Persistence Time: 718 hr

    Click to predict properties on the Chemicalize site


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