ChemSpider 2D Image | 2,3-Dioxo-6-nitro-7-sulfamoylbenzo[f]quinoxaline | C12H6N4O6S

2,3-Dioxo-6-nitro-7-sulfamoylbenzo[f]quinoxaline

  • Molecular FormulaC12H6N4O6S
  • Average mass334.264 Da
  • Monoisotopic mass334.000793 Da
  • ChemSpider ID8263764

More details:

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

2,3-Dioxo-6-nitro-7-sulfamoylbenzo[f]quinoxaline
6-Nitro-2,3-dioxo-2,3-dihydrobenzo[f]chinoxalin-7-sulfonamid [German] [ACD/IUPAC Name]
6-Nitro-2,3-dioxo-2,3-dihydrobenzo[f]quinoxaline-7-sulfonamide [ACD/IUPAC Name]
6-Nitro-2,3-dioxo-2,3-dihydrobenzo[f]quinoxaline-7-sulfonamide [French] [ACD/IUPAC Name]
6-nitro-7-sulfamoylbenzo(f)quinoxaline-2,3-dione
Benzo[f]quinoxaline-7-sulfonamide, 2,3-dihydro-6-nitro-2,3-dioxo- [ACD/Index Name]
118876-58-7 [RN]
2,3-dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline
6-Nitro-2,3-dioxo-2,3-dihydro-benzo[f]quinoxaline-7-sulfonic acid amide
6-nitro-7-sulphamoylbenzo[f]quinoxaline-2,3-dione
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.0±0.1 g/cm3
Boiling Point: 613.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.8±34.3 °C
Index of Refraction: 1.864
Molar Refractivity: 75.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -1.52
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.15
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.96
Polar Surface Area: 173 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 108.4±7.0 dyne/cm
Molar Volume: 166.7±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) =  -0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-013  (Modified Grain method)
    Subcooled liquid VP: 2.06E-010 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):  1.332e+004
       log Kow used: -0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.348E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.74  (KowWin est)
  Log Kaw used:  -12.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5884
   Biowin2 (Non-Linear Model)     :   0.1496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2515
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4763
 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):  2.75E-008 Pa (2.06E-010 mm Hg)
  Log Koa (Koawin est  ): 11.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  109 
       Octanol/air (Koa) model:  0.179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3735 E-12 cm3/molecule-sec
      Half-Life =     0.582 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.986 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.210000 E-17 cm3/molecule-sec
      Half-Life =     5.457 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.022E+004
      Log Koc:  4.780 

 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: -0.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.749E+011  hours   (7.288E+009 days)
    Half-Life from Model Lake : 1.908E+012  hours   (7.95E+010 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       0.000626        12.6         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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