ChemSpider 2D Image | 5,8-Dihydro-1H-imidazo[4,5-g]quinoxaline-6,7-dione | C9H6N4O2

5,8-Dihydro-1H-imidazo[4,5-g]quinoxaline-6,7-dione

  • Molecular FormulaC9H6N4O2
  • Average mass202.169 Da
  • Monoisotopic mass202.049072 Da
  • ChemSpider ID12903074

More details:

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

1H-Imidazo[4,5-g]quinoxaline-6,7-diol [French] [ACD/Index Name] [ACD/IUPAC Name]
1H-Imidazo[4,5-g]quinoxaline-6,7-dione, 5,8-dihydro- [ACD/Index Name]
5,8-Dihydro-1H-imidazo[4,5-g]chinoxalin-6,7-dion [German] [ACD/IUPAC Name]
5,8-Dihydro-1H-imidazo[4,5-g]quinoxaline-6,7-dione [ACD/IUPAC Name]
5,8-Dihydro-1H-imidazo[4,5-g]quinoxaline-6,7-dione [French] [ACD/IUPAC Name]
1{H}-imidazo[4,5-{g}]quinoxaline-6,7-diol
1H-imidazo[4,5-g]quinoxaline-6,7-diol [ACD/Index Name] [ACD/IUPAC Name]
924871-19-2 [RN]
imidazo[4,5-g]quinoxaline-6,7-diol
MFCD08848229
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.8±0.1 g/cm3
    Boiling Point: 788.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 118.7±3.0 kJ/mol
    Flash Point: 430.8±31.5 °C
    Index of Refraction: 1.952
    Molar Refractivity: 54.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 3.13
    ACD/KOC (pH 5.5): 77.10
    ACD/LogD (pH 7.4): 0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.34
    Polar Surface Area: 95 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 140.0±3.0 dyne/cm
    Molar Volume: 112.5±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-011  (Modified Grain method)
    Subcooled liquid VP: 1.58E-009 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):  566.9
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23994 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.103E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -17.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8829
   Biowin2 (Non-Linear Model)     :   0.8760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8652  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2638
   Biowin6 (MITI Non-Linear Model):   0.1220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7112
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.11E-007 Pa (1.58E-009 mm Hg)
  Log Koa (Koawin est  ): 17.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  2.27E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.5313 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.450 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  348
      Log Koc:  2.542 

 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: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.964E+015  hours   (1.652E+014 days)
    Half-Life from Model Lake : 4.325E+016  hours   (1.802E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.6e-009        2.9          1000       
   Water     35.3            360          1000       
   Soil      64.6            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 604 hr

    Click to predict properties on the Chemicalize site


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