ChemSpider 2D Image | 5-Hydroxypyrazine-2,3-dicarboxylic acid | C6H4N2O5

5-Hydroxypyrazine-2,3-dicarboxylic acid

  • Molecular FormulaC6H4N2O5
  • Average mass184.106 Da
  • Monoisotopic mass184.012024 Da
  • ChemSpider ID8351912

More details:

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

2,3-Pyrazinedicarboxylic acid, 1,6-dihydro-6-oxo- [ACD/Index Name]
5-Hydroxypyrazine-2,3-dicarboxylic acid
6-Oxo-1,6-dihydro-2,3-pyrazindicarbonsäure [German] [ACD/IUPAC Name]
6-Oxo-1,6-dihydro-2,3-pyrazinedicarboxylic acid [ACD/IUPAC Name]
73403-48-2 [RN]
Acide 6-oxo-1,6-dihydro-2,3-pyrazinedicarboxylique [French] [ACD/IUPAC Name]
1,6-dihydro-6-oxo- 2,3-Pyrazinedicarboxylic acid
1,6-dihydro-6-oxo-2,3-Pyrazinedicarboxylic acid
5-Hydroxy-pyrazine-2,3-dicarboxylic acid
Methyl 5-methoxy-1H-indole-6-carboxylate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.718
    Molar Refractivity: 38.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -2.68
    ACD/LogD (pH 5.5): -5.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 116 Å2
    Polarizability: 15.1±0.5 10-24cm3
    Surface Tension: 92.3±7.0 dyne/cm
    Molar Volume: 96.5±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) =  -1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-008  (Modified Grain method)
    Subcooled liquid VP: 6.02E-007 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):  2.652e+004
       log Kow used: -1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.096E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.19  (KowWin est)
  Log Kaw used:  -13.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0154
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4673  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5587  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6658
   Biowin6 (MITI Non-Linear Model):   0.5588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6812
 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):  8.03E-005 Pa (6.02E-007 mm Hg)
  Log Koa (Koawin est  ): 12.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0374 
       Octanol/air (Koa) model:  1.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.574 
       Mackay model           :  0.749 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8550 E-12 cm3/molecule-sec
      Half-Life =     0.489 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.873 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.662 (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: -1.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.323E+012  hours   (9.679E+010 days)
    Half-Life from Model Lake : 2.534E+013  hours   (1.056E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.43e-008       6.19         1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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