ChemSpider 2D Image | 8-METHYL[1,2,5]OXADIAZOLO[3,4-F]CINNOLINE | C9H6N4O

8-METHYL[1,2,5]OXADIAZOLO[3,4-F]CINNOLINE

  • Molecular FormulaC9H6N4O
  • Average mass186.170 Da
  • Monoisotopic mass186.054153 Da
  • ChemSpider ID2018570

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

[1,2,5]Oxadiazolo[3,4-f]cinnoline, 8-methyl- [ACD/Index Name]
304869-93-0 [RN]
8-Methyl[1,2,5]oxadiazolo[3,4-f]cinnolin [German] [ACD/IUPAC Name]
8-methyl-[1,2,5]oxadiazolo[3,4-f]cinnoline
8-METHYL[1,2,5]OXADIAZOLO[3,4-F]CINNOLINE [ACD/IUPAC Name]
8-Méthyl[1,2,5]oxadiazolo[3,4-f]cinnoline [French] [ACD/IUPAC Name]
[1,2,5]OXADIAZOLO[3,4-F]CINNOLINE,8-METHYL-
8-Methyl-1,2,5-oxadiazolo[3,4-f]cinnoline
AC1MC6IB
AGN-PC-0KK85Q
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00087047 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 376.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.0±3.0 kJ/mol
    Flash Point: 194.4±24.6 °C
    Index of Refraction: 1.724
    Molar Refractivity: 51.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.86
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 6.25
    ACD/KOC (pH 5.5): 129.23
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.25
    ACD/KOC (pH 7.4): 129.23
    Polar Surface Area: 65 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 76.3±3.0 dyne/cm
    Molar Volume: 129.6±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-006  (Modified Grain method)
    Subcooled liquid VP: 2.56E-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):  182.3
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68518 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.559E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -7.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7136
   Biowin2 (Non-Linear Model)     :   0.7195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7129  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2244
   Biowin6 (MITI Non-Linear Model):   0.1014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  0.00341 Pa (2.56E-005 mm Hg)
  Log Koa (Koawin est  ): 8.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000879 
       Octanol/air (Koa) model:  0.00021 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0308 
       Mackay model           :  0.0657 
       Octanol/air (Koa) model:  0.0166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7996 E-12 cm3/molecule-sec
      Half-Life =     0.677 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0482 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  214.9
      Log Koc:  2.332 

 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 = 0.508 (BCF = 3.221)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.536E+005  hours   (3.14E+004 days)
    Half-Life from Model Lake : 8.222E+006  hours   (3.426E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  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       0.0122          16.2         1000       
   Water     31.6            900          1000       
   Soil      68.3            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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