ChemSpider 2D Image | 4-Oxo-4,5,6,7-tetrahydrobenzofuroxan | C6H6N2O3

4-Oxo-4,5,6,7-tetrahydrobenzofuroxan

  • Molecular FormulaC6H6N2O3
  • Average mass154.123 Da
  • Monoisotopic mass154.037842 Da
  • ChemSpider ID504185

More details:

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

1-Oxyde de -6,7-dihydro-2,1,3-benzoxadiazol-4(5H)-one [French] [ACD/IUPAC Name]
2,1,3-Benzoxadiazol-4(5H)-one, 6,7-dihydro-, 1-oxide [ACD/Index Name]
40345-49-1 [RN]
4-Oxo-4,5,6,7-tetrahydrobenzofuroxan
6,7-Dihydro-2,1,3-benzoxadiazol-4(5H)-on-1-oxid [German] [ACD/IUPAC Name]
6,7-Dihydro-2,1,3-benzoxadiazol-4(5H)-one 1-oxide [ACD/IUPAC Name]
(5H)-Benzofurazanone, 1-oxide, 6,7-dihydro-
1-hydroxy-5,6,7-trihydrobenzo[1,2-c]1,2,5-oxadiazol-4-one
1-oxido-6,7-dihydro-5H-2,1,3-benzoxadiazol-1-ium-4-one
1-Oxy-6,7-dihydro-5H-benzo[1,2,5]oxadiazol-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1738/0073845 [DBID]
ZINC00039503 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 326.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.8±3.0 kJ/mol
    Flash Point: 151.1±28.7 °C
    Index of Refraction: 1.726
    Molar Refractivity: 35.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): 0.81
    ACD/BCF (pH 5.5): 2.41
    ACD/KOC (pH 5.5): 65.43
    ACD/LogD (pH 7.4): 0.81
    ACD/BCF (pH 7.4): 2.41
    ACD/KOC (pH 7.4): 65.43
    Polar Surface Area: 69 Å2
    Polarizability: 14.0±0.5 10-24cm3
    Surface Tension: 75.2±7.0 dyne/cm
    Molar Volume: 88.6±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000252  (Modified Grain method)
    Subcooled liquid VP: 0.00126 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):  2.768e+004
       log Kow used: 0.49 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.858E-009 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)         :   0.7352
   Biowin2 (Non-Linear Model)     :   0.7171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7590  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3521
   Biowin6 (MITI Non-Linear Model):   0.3163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0824
 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):  0.168 Pa (0.00126 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000645 
       Mackay model           :  0.00143 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6308 E-12 cm3/molecule-sec
      Half-Life =     1.006 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.69
      Log Koc:  1.222 

 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: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.924E+005  hours   (1.635E+004 days)
    Half-Life from Model Lake : 4.281E+006  hours   (1.784E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0424          24.1         1000       
   Water     37.6            360          1000       
   Soil      62.3            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 583 hr

    Click to predict properties on the Chemicalize site


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