ChemSpider 2D Image | 4-Oxo-4,5,6,7-tetrahydrobenzofurazan | C6H6N2O2

4-Oxo-4,5,6,7-tetrahydrobenzofurazan

  • Molecular FormulaC6H6N2O2
  • Average mass138.124 Da
  • Monoisotopic mass138.042923 Da
  • ChemSpider ID472808

More details:

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

142328-06-1 [RN]
2,1,3-Benzoxadiazol-4(5H)-one, 6,7-dihydro- [ACD/Index Name]
4,5,6,7-TETRAHYDRO-2,1,3-BENZOXADIAZOL-4-ONE
4-Oxo-4,5,6,7-tetrahydrobenzofurazan
6,7-Dihydro-2,1,3-benzoxadiazol-4(5H)-on [German] [ACD/IUPAC Name]
6,7-Dihydro-2,1,3-benzoxadiazol-4(5H)-one [ACD/IUPAC Name]
6,7-Dihydro-2,1,3-benzoxadiazol-4(5H)-one [French] [ACD/IUPAC Name]
[142328-06-1] [RN]
2,1,3-Benzoxadiazol-4(5H)-one,6,7-dihydro-
5,6,7-trihydrobenzo[1,2-c]1,2,5-oxadiazol-4-one
More...

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

ZINC02534473 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 266.0±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 114.7±28.2 °C
Index of Refraction: 1.533
Molar Refractivity: 31.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.14
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.54
ACD/KOC (pH 5.5): 47.34
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.54
ACD/KOC (pH 7.4): 47.34
Polar Surface Area: 56 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 102.0±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0185  (Modified Grain method)
    Subcooled liquid VP: 0.0442 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):  1.275e+004
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4604e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.637E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -5.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7433
   Biowin2 (Non-Linear Model)     :   0.7634
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7966  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4027
   Biowin6 (MITI Non-Linear Model):   0.4305
 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):  5.89 Pa (0.0442 mm Hg)
  Log Koa (Koawin est  ): 6.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E-007 
       Octanol/air (Koa) model:  2.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.84E-005 
       Mackay model           :  4.07E-005 
       Octanol/air (Koa) model:  2.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4908 E-12 cm3/molecule-sec
      Half-Life =     1.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.235 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.09
      Log Koc:  1.004 

 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: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3101  hours   (129.2 days)
    Half-Life from Model Lake : 3.393E+004  hours   (1414 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.7             24.5         1000       
   Water     40.7            360          1000       
   Soil      57.5            720          1000       
   Sediment  0.0811          3.24e+003    0          
     Persistence Time: 417 hr

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