ChemSpider 2D Image | 1-Oxodiazoxane 1-oxide | H2N2O3

1-Oxodiazoxane 1-oxide

  • Molecular FormulaH2N2O3
  • Average mass78.027 Da
  • Monoisotopic mass78.006538 Da
  • ChemSpider ID4886075

More details:

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

1-Oxodiazoxan-1-oxid [German] [ACD/IUPAC Name]
1-Oxodiazoxane 1-oxide [ACD/IUPAC Name]
1-Oxyde de 1-oxodiazoxane [French] [ACD/IUPAC Name]
Azane, (aminooxy)oxo-, oxide [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.433
Molar Refractivity: 13.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.06
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 81 Å2
Polarizability: 5.3±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 51.4±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) =  -1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.75E-011  (Modified Grain method)
    Subcooled liquid VP: 7.48E-009 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):  1e+006
       log Kow used: -1.21 (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 :   2.10E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.984E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.21  (KowWin est)
  Log Kaw used:  -4.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7104
   Biowin2 (Non-Linear Model)     :   0.8700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0267  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7352  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4800
   Biowin6 (MITI Non-Linear Model):   0.5679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  9.97E-007 Pa (7.48E-009 mm Hg)
  Log Koa (Koawin est  ): 2.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01 
       Octanol/air (Koa) model:  1.76E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1.41E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3600 E-12 cm3/molecule-sec
      Half-Life =    29.711 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.3
      Log Koc:  1.155 

 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: -1.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      247.2  hours   (10.3 days)
    Half-Life from Model Lake :       2771  hours   (115.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.87            713          1000       
   Water     40.2            360          1000       
   Soil      57.9            720          1000       
   Sediment  0.0735          3.24e+003    0          
     Persistence Time: 516 hr

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