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ChemSpider 2D Image | 4,6-Dinitrobenzofuroxane | C6H2N4O6

4,6-Dinitrobenzofuroxane

  • Molecular FormulaC6H2N4O6
  • Average mass226.103 Da
  • Monoisotopic mass225.997437 Da
  • ChemSpider ID71139

More details:

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

1-Oxyde de 4,6-dinitro-2,1,3-benzoxadiazole [French] [ACD/IUPAC Name]
2,1,3-Benzoxadiazole, 4,6-dinitro-, 1-oxide [ACD/Index Name]
4,6-Dinitro-2,1,3-benzoxadiazol-1-oxid [German] [ACD/IUPAC Name]
4,6-Dinitro-2,1,3-benzoxadiazole 1-oxide [ACD/IUPAC Name]
4,6-Dinitrobenzofuroxan
4,6-Dinitrobenzofuroxane
5128-28-9 [RN]
T56 BNONJ BO FNW HNW [WLN]
2,1,3-BENZOXADIAZOLE,4,6-DINITRO-,1-OXIDE
4,6-dinitro-1-oxido-2,1,3-benzoxadiazol-1-ium
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04953464 [DBID]

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

    Density: 2.2±0.1 g/cm3
    Boiling Point: 433.4±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 215.9±29.6 °C
    Index of Refraction: 1.850
    Molar Refractivity: 45.7±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 0.83
    ACD/LogD (pH 5.5): 1.14
    ACD/BCF (pH 5.5): 4.35
    ACD/KOC (pH 5.5): 99.74
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 4.35
    ACD/KOC (pH 7.4): 99.74
    Polar Surface Area: 143 Å2
    Polarizability: 18.1±0.5 10-24cm3
    Surface Tension: 131.2±7.0 dyne/cm
    Molar Volume: 102.2±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-007  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  1619
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9408e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.864E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0293
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3223
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2171
 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):  0.000352 Pa (2.64E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00852 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.235 
       Mackay model           :  0.405 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2383 E-12 cm3/molecule-sec
      Half-Life =    44.888 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  242.4
      Log Koc:  2.384 

 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 = 0.111 (BCF = 1.292)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.733E+007  hours   (1.972E+006 days)
    Half-Life from Model Lake : 5.163E+008  hours   (2.151E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000331        1.08e+003    1000       
   Water     40.1            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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