ChemSpider 2D Image | Benzofuroxan | C6H4N2O2

Benzofuroxan

  • Molecular FormulaC6H4N2O2
  • Average mass136.108 Da
  • Monoisotopic mass136.027283 Da
  • ChemSpider ID61388

More details:

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

1-Oxyde de 2,1,3-benzoxadiazole [French] [ACD/IUPAC Name]
2,1,3-benzoxadiazol-1-ium-1-olate
2,1,3-Benzoxadiazol-1-oxid [German] [ACD/IUPAC Name]
2,1,3-Benzoxadiazole 1-oxide [ACD/IUPAC Name]
2,1,3-Benzoxadiazole, 1-oxide [ACD/Index Name]
2,1,3-Benzoxadiazole-1-oxyde
480-96-6 [RN]
benzo(1,2-c)1,2,5-oxadiazole N-oxide
Benzofurazan N-oxide
benzofurazan oxide
More...

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

34FFO6Y520 [DBID]
AI3-62099 [DBID]
NSC 19930 [DBID]
NSC19930 [DBID]
ZINC00154724 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L10144

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

Density: 1.5±0.1 g/cm3
Boiling Point: 246.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 102.7±22.6 °C
Index of Refraction: 1.677
Molar Refractivity: 34.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.27
ACD/KOC (pH 5.5): 139.51
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.13
ACD/KOC (pH 7.4): 155.84
Polar Surface Area: 51 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 61.2±7.0 dyne/cm
Molar Volume: 91.2±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00113  (Modified Grain method)
    Subcooled liquid VP: 0.00394 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):  5294
       log Kow used: 1.42 (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]:  3.851E-008 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)         :   0.6823
   Biowin2 (Non-Linear Model)     :   0.7430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8962  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3371
   Biowin6 (MITI Non-Linear Model):   0.2784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.525 Pa (0.00394 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000206 
       Mackay model           :  0.000457 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1400 E-12 cm3/molecule-sec
      Half-Life =     1.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000331 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.5
      Log Koc:  2.252 

 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 = 0.392 (BCF = 2.466)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  1.78E+004  hours   (741.8 days)
    Half-Life from Model Lake : 1.943E+005  hours   (8097 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.621           28.1         1000       
   Water     32.3            360          1000       
   Soil      67              720          1000       
   Sediment  0.0737          3.24e+003    0          
     Persistence Time: 554 hr

Click to predict properties on the Chemicalize site


Advertisement