ChemSpider 2D Image | 8-(2-Oxopropoxy)-9H-indeno[1,2-b][1,2,5]oxadiazolo[3,4-e]pyrazin-9-one | C14H8N4O4

8-(2-Oxopropoxy)-9H-indeno[1,2-b][1,2,5]oxadiazolo[3,4-e]pyrazin-9-one

  • Molecular FormulaC14H8N4O4
  • Average mass296.238 Da
  • Monoisotopic mass296.054565 Da
  • ChemSpider ID7990437

More details:

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

8-(2-Oxopropoxy)-9H-indeno[1,2-b][1,2,5]oxadiazolo[3,4-e]pyrazin-9-on [German] [ACD/IUPAC Name]
8-(2-Oxopropoxy)-9H-indeno[1,2-b][1,2,5]oxadiazolo[3,4-e]pyrazin-9-one [ACD/IUPAC Name]
8-(2-Oxopropoxy)-9H-indéno[1,2-b][1,2,5]oxadiazolo[3,4-e]pyrazin-9-one [French] [ACD/IUPAC Name]
9H-Indeno[1,2-b][1,2,5]oxadiazolo[3,4-e]pyrazin-9-one, 8-(2-oxopropoxy)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 541.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.2±32.9 °C
Index of Refraction: 1.693
Molar Refractivity: 72.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.22
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.09
ACD/KOC (pH 5.5): 59.05
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 59.05
Polar Surface Area: 108 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 86.6±3.0 dyne/cm
Molar Volume: 188.8±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-009  (Modified Grain method)
    Subcooled liquid VP: 1.22E-007 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):  165.3
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.032E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -13.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7521
   Biowin2 (Non-Linear Model)     :   0.5360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4414  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3360
   Biowin6 (MITI Non-Linear Model):   0.0973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1096
 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):  1.63E-005 Pa (1.22E-007 mm Hg)
  Log Koa (Koawin est  ): 14.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.6450 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.903 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.47
      Log Koc:  1.217 

 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: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.847E+012  hours   (1.186E+011 days)
    Half-Life from Model Lake : 3.105E+013  hours   (1.294E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.94e-008       5.75         1000       
   Water     41.5            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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