ChemSpider 2D Image | Furoxan | C2H2N2O2

Furoxan

  • Molecular FormulaC2H2N2O2
  • Average mass86.049 Da
  • Monoisotopic mass86.011627 Da
  • ChemSpider ID4482868

More details:






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

1,2,5-Oxadiazol-2-oxid [German] [ACD/IUPAC Name]
1,2,5-Oxadiazole 2-oxide [ACD/IUPAC Name]
1,2,5-Oxadiazole, 2-oxide [ACD/Index Name]
2-Oxyde de 1,2,5-oxadiazole [French] [ACD/IUPAC Name]
497-27-8 [RN]
Furazan 2-oxide
Furazan N-oxide
Furoxan [Wiki]
furoxanyl

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 146.1±23.0 °C at 760 mmHg
Vapour Pressure: 6.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.7±3.0 kJ/mol
Flash Point: 42.1±22.6 °C
Index of Refraction: 1.588
Molar Refractivity: 18.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.69
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.47
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.77
Polar Surface Area: 51 Å2
Polarizability: 7.3±0.5 10-24cm3
Surface Tension: 64.5±7.0 dyne/cm
Molar Volume: 54.9±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  150.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.857e+004
       log Kow used: 0.24 (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]:  3.601E-006 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)         :   0.7061
   Biowin2 (Non-Linear Model)     :   0.8548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0068  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4696
   Biowin6 (MITI Non-Linear Model):   0.5628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  299 Pa (2.24 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-008 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.63E-007 
       Mackay model           :  8.04E-007 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1400 E-12 cm3/molecule-sec
      Half-Life =     2.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.83E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.75
      Log Koc:  1.197 

 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: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-006 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      152.6  hours   (6.36 days)
    Half-Life from Model Lake :       1744  hours   (72.65 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.69            62           1000       
   Water     45.7            360          1000       
   Soil      49.6            720          1000       
   Sediment  0.0849          3.24e+003    0          
     Persistence Time: 356 hr




                    

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