ChemSpider 2D Image | 4,5-Dihydro[1,2,5]oxadiazolo[3,4-f]cinnolin, 3-oxide | C8H6N4O2

4,5-Dihydro[1,2,5]oxadiazolo[3,4-f]cinnolin, 3-oxide

  • Molecular FormulaC8H6N4O2
  • Average mass190.159 Da
  • Monoisotopic mass190.049072 Da
  • ChemSpider ID477337

More details:

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

[1,2,5]Oxadiazolo[3,4-f]cinnoline, 4,5-dihydro-, 3-oxide [ACD/Index Name]
257869-90-2 [RN]
3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium
3-Oxyde de 4,5-dihydro[1,2,5]oxadiazolo[3,4-f]cinnoline [French] [ACD/IUPAC Name]
4,5-Dihydro[1,2,5]oxadiazolo[3,4-f]cinnolin, 3-oxide
4,5-DIHYDRO[1,2,5]OXADIAZOLO[3,4-F]CINNOLIN-3-IUM-3-OLATE
4,5-Dihydro[1,2,5]oxadiazolo[3,4-f]cinnolin-3-oxid [German] [ACD/IUPAC Name]
4,5-Dihydro[1,2,5]oxadiazolo[3,4-f]cinnoline 3-oxide [ACD/IUPAC Name]
4H,5H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium-3-olate
4,5-Dihydro-2-oxa-1,3,6,7-tetraaza-cyclopenta[a]naphthalene 3-oxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_016174 [DBID]
MLS000061391 [DBID]
SMR000069287 [DBID]
ZINC00158353 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 490.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 250.2±26.5 °C
    Index of Refraction: 1.861
    Molar Refractivity: 47.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.86
    ACD/LogD (pH 5.5): 0.38
    ACD/BCF (pH 5.5): 1.14
    ACD/KOC (pH 5.5): 38.16
    ACD/LogD (pH 7.4): 0.38
    ACD/BCF (pH 7.4): 1.14
    ACD/KOC (pH 7.4): 38.17
    Polar Surface Area: 77 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 84.7±7.0 dyne/cm
    Molar Volume: 104.5±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-007  (Modified Grain method)
    Subcooled liquid VP: 4.11E-006 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):  1764
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32416 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]:  2.467E-011 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)         :   0.7659
   Biowin2 (Non-Linear Model)     :   0.8097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6270  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0485
   Biowin6 (MITI Non-Linear Model):   0.0473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4016
 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):  0.000548 Pa (4.11E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00547 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.165 
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9244 E-12 cm3/molecule-sec
      Half-Life =     1.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  219.4
      Log Koc:  2.341 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.281E+007  hours   (1.367E+006 days)
    Half-Life from Model Lake :  3.58E+008  hours   (1.492E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000421        37.1         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 994 hr

    Click to predict properties on the Chemicalize site


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