ChemSpider 2D Image | 5,7-Dinitro-2,3-quinoxalinedione | C8H2N4O6

5,7-Dinitro-2,3-quinoxalinedione

  • Molecular FormulaC8H2N4O6
  • Average mass250.125 Da
  • Monoisotopic mass249.997437 Da
  • ChemSpider ID115695

More details:






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

125910-83-0 [RN]
2,3-Quinoxalinedione, 5,7-dinitro- [ACD/Index Name]
5,7-Dinitro-2,3-chinoxalindion [German] [ACD/IUPAC Name]
5,7-Dinitro-2,3-quinoxalinedione [ACD/IUPAC Name]
5,7-Dinitro-2,3-quinoxalinedione [French] [ACD/IUPAC Name]
5,7-Dinitroquinoxaline-2,3-dione
2,3-Quinoxalinedione,5,7-dinitro-
MNQX

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

Density: 2.1±0.1 g/cm3
Boiling Point: 373.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 179.9±30.7 °C
Index of Refraction: 1.855
Molar Refractivity: 53.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -2.59
ACD/LogD (pH 5.5): -1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.27
ACD/LogD (pH 7.4): -1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.27
Polar Surface Area: 151 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 121.3±7.0 dyne/cm
Molar Volume: 119.2±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) =  -0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-009  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  5.903e+004
       log Kow used: -0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1613.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.561E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.92  (KowWin est)
  Log Kaw used:  -9.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6285
   Biowin2 (Non-Linear Model)     :   0.3675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6464  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0196
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6890
 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):  2.43E-005 Pa (1.82E-007 mm Hg)
  Log Koa (Koawin est  ): 8.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  0.000184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.817 
       Mackay model           :  0.908 
       Octanol/air (Koa) model:  0.0145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6600 E-12 cm3/molecule-sec
      Half-Life =     1.003 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.041 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008100 E-17 cm3/molecule-sec
      Half-Life =   141.481 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6680
      Log Koc:  3.825 

 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: -0.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.356E+008  hours   (9.817E+006 days)
    Half-Life from Model Lake :  2.57E+009  hours   (1.071E+008 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       0.000405        23.9         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site






Advertisement