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ChemSpider 2D Image | 5-Nitro-2,1,3-benzoxadiazole 1-oxide | C6H3N3O4

5-Nitro-2,1,3-benzoxadiazole 1-oxide

  • Molecular FormulaC6H3N3O4
  • Average mass181.106 Da
  • Monoisotopic mass181.012360 Da
  • ChemSpider ID299579

More details:

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

1-Oxyde de 5-nitro-2,1,3-benzoxadiazole [French] [ACD/IUPAC Name]
2,1,3-Benzoxadiazole, 5-nitro-, 1-oxide [ACD/Index Name]
5-Nitro-2,1,3-benzoxadiazol-1-oxid [German] [ACD/IUPAC Name]
5-Nitro-2,1,3-benzoxadiazole 1-oxide [ACD/IUPAC Name]
18771-86-3 [RN]
5-Nitro-1-oxo-2,1λ5,3-benzoxadiazole
5-nitrobenzofuroxan

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

NSC358372 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 360.2±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 171.6±25.7 °C
Index of Refraction: 1.765
Molar Refractivity: 40.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.83
ACD/KOC (pH 5.5): 122.88
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.83
ACD/KOC (pH 7.4): 122.89
Polar Surface Area: 97 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 93.1±7.0 dyne/cm
Molar Volume: 96.8±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-006  (Modified Grain method)
    Subcooled liquid VP: 7.44E-005 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):  1928
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8636e+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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.960E-010 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)         :   0.3558
   Biowin2 (Non-Linear Model)     :   0.1105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6271  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0074
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3357
 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):  0.00992 Pa (7.44E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000302 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0108 
       Mackay model           :  0.0236 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2648 E-12 cm3/molecule-sec
      Half-Life =     8.457 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   101.478 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  205.9
      Log Koc:  2.314 

 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 = 0.252 (BCF = 1.785)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.96E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.135E+006  hours   (4.73E+004 days)
    Half-Life from Model Lake : 1.238E+007  hours   (5.16E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00868         203          1000       
   Water     37.5            900          1000       
   Soil      62.4            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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