ChemSpider 2D Image | NI4760000 | C5H4N2O4

NI4760000

  • Molecular FormulaC5H4N2O4
  • Average mass156.096 Da
  • Monoisotopic mass156.017105 Da
  • ChemSpider ID61722

More details:

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

1H-Imidazol-4,5-dicarbonsäure [German] [ACD/IUPAC Name]
1H-Imidazole-4,5-dicarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
209-327-5 [EINECS]
4,5-Imidazoledicarboxylic acid
570-22-9 [RN]
Acide 1H-imidazole-4,5-dicarboxylique [French] [ACD/IUPAC Name]
Imidazole-4,5-dicarboxylic acid
MFCD00005200 [MDL number]
NI4760000
[570-22-9] [RN]
More...

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

246115_ALDRICH [DBID]
56757_FLUKA [DBID]
A1119/0052509 [DBID]
AI3-52411 [DBID]
AIDS021309 [DBID]
AIDS-021309 [DBID]
BRN 0147774 [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
EU-0017809 [DBID]
More...

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

Density: 1.8±0.1 g/cm3
Boiling Point: 631.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 335.5±27.3 °C
Index of Refraction: 1.683
Molar Refractivity: 32.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): -2.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 103 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 120.9±3.0 dyne/cm
Molar Volume: 86.0±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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-009  (Modified Grain method)
    MP  (exp database):  288 deg C
    Subcooled liquid VP: 1.76E-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):  1.013e+005
       log Kow used: -0.18 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  500 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5611e+005 mg/L
    Wat Sol (Exper. database match) =  500.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.298E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -13.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0270
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0300  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0099
   Biowin6 (MITI Non-Linear Model):   0.9539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2718
 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):  0.000235 Pa (1.76E-006 mm Hg)
  Log Koa (Koawin est  ): 13.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  2.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.316 
       Mackay model           :  0.506 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9756 E-12 cm3/molecule-sec
      Half-Life =     1.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.479 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.813E+011  hours   (2.005E+010 days)
    Half-Life from Model Lake :  5.25E+012  hours   (2.188E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.92e-007       43           1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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