ChemSpider 2D Image | 1,1'-[1,2,5]Oxadiazolo[3,4-b]pyrazino[2,3-g]quinoxaline-4,11-diyldiethanone | C14H10N6O3

1,1'-[1,2,5]Oxadiazolo[3,4-b]pyrazino[2,3-g]quinoxaline-4,11-diyldiethanone

  • Molecular FormulaC14H10N6O3
  • Average mass310.268 Da
  • Monoisotopic mass310.081451 Da
  • ChemSpider ID5043933

More details:

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

1,1'-[1,2,5]Oxadiazolo[3,4-b]pyrazino[2,3-g]chinoxalin-4,11-diyldiethanon [German] [ACD/IUPAC Name]
1,1'-[1,2,5]Oxadiazolo[3,4-b]pyrazino[2,3-g]quinoxaline-4,11-diyldiethanone [ACD/IUPAC Name]
1,1'-[1,2,5]Oxadiazolo[3,4-b]pyrazino[2,3-g]quinoxaline-4,11-diyldiéthanone [French] [ACD/IUPAC Name]
Ethanone, 1,1'-[1,2,5]oxadiazolo[3,4-b]pyrazino[2,3-g]quinoxaline-4,11-diylbis- [ACD/Index Name]
4,11-diacetyl-4,11-dihydro[1,2,5]oxadiazolo[3,4-b]pyrazino[2,3-g]quinoxaline

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

CBDivE_009300 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 740.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.0±3.0 kJ/mol
Flash Point: 401.5±35.7 °C
Index of Refraction: 1.697
Molar Refractivity: 77.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -3.08
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.73
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.73
Polar Surface Area: 105 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 85.7±3.0 dyne/cm
Molar Volume: 200.5±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-010  (Modified Grain method)
    Subcooled liquid VP: 2.29E-008 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):  59.33
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59284 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.528E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -12.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0201
   Biowin2 (Non-Linear Model)     :   0.9818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4051  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8109  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0760
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8405
 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):  3.05E-006 Pa (2.29E-008 mm Hg)
  Log Koa (Koawin est  ): 14.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  52.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8664 E-12 cm3/molecule-sec
      Half-Life =     0.984 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152.4
      Log Koc:  2.183 

 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 = 0.333 (BCF = 2.153)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.125E+011  hours   (1.719E+010 days)
    Half-Life from Model Lake :   4.5E+012  hours   (1.875E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.67e-006       23.6         1000       
   Water     35.8            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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