ChemSpider 2D Image | Furoxan | C9H5N3O2

Furoxan

  • Molecular FormulaC9H5N3O2
  • Average mass187.155 Da
  • Monoisotopic mass187.038177 Da
  • ChemSpider ID1692

More details:

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

1,2,5-Oxadiazole-3-carbonitrile, 4-phenyl-, 2-oxide [ACD/Index Name]
2-Oxyde de 4-phényl-1,2,5-oxadiazole-3-carbonitrile [French] [ACD/IUPAC Name]
4-Phenyl-1,2,5-oxadiazol-3-carbonitril-2-oxid [German] [ACD/IUPAC Name]
4-Phenyl-1,2,5-oxadiazole-3-carbonitrile 2-oxide [ACD/IUPAC Name]
4-Phenyl-3-furoxancarbonitrile
Furoxan [Wiki]
MFCD00270898 [MDL number]
1078575-71-9 [RN]
125520-62-9 [RN]
2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RVC-589 [DBID]
Bio2_000424 [DBID]
Bio2_000904 [DBID]
EU-0100926 [DBID]
KBio2_000527 [DBID]
KBio2_003095 [DBID]
KBio2_005663 [DBID]
KBio3_000953 [DBID]
KBio3_000954 [DBID]
KBioGR_000527 [DBID]
More...
  • Miscellaneous

    • Chemical Class:

      A 1,2,5-oxadiazole substituted by an oxido, cyano and phenyl groups at positions 2, 3 and 4, respectively. It is a vasodilator and inhibitor of platelet aggregation. ChEBI CHEBI:180495
      Nitric Oxide EU-OpenScreen [P 1726]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 415.3±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 205.0±29.3 °C
Index of Refraction: 1.655
Molar Refractivity: 50.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.28
ACD/KOC (pH 5.5): 197.19
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.28
ACD/KOC (pH 7.4): 197.19
Polar Surface Area: 75 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 136.5±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-006  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  1286
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94772 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]:  3.620E-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)         :   1.0931
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7230  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2651
   Biowin6 (MITI Non-Linear Model):   0.1119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  0.00328 Pa (2.46E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000915 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.032 
       Mackay model           :  0.0682 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6357 E-12 cm3/molecule-sec
      Half-Life =     1.612 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0501 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  367.7
      Log Koc:  2.566 

 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 = 0.496 (BCF = 3.132)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.219E+006  hours   (9.245E+004 days)
    Half-Life from Model Lake : 2.421E+007  hours   (1.009E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00423         38.7         1000       
   Water     31.9            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

Click to predict properties on the Chemicalize site


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