ChemSpider 2D Image | 9-Oxo-9H-indeno[1,2-b]pyrazin-2,3-dicarbonitril | C13H4N4O

9-Oxo-9H-indeno[1,2-b]pyrazin-2,3-dicarbonitril

  • Molecular FormulaC13H4N4O
  • Average mass232.197 Da
  • Monoisotopic mass232.038513 Da
  • ChemSpider ID258509

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

40114-84-9 [RN]
9H-Indeno[1,2-b]pyrazine-2,3-dicarbonitrile, 9-oxo- [ACD/Index Name]
9-Oxo-9H-indeno[1,2-b]pyrazin-2,3-dicarbonitril
9-Oxo-9H-indeno[1,2-b]pyrazin-2,3-dicarbonitril [German] [ACD/IUPAC Name]
9-Oxo-9H-indeno[1,2-b]pyrazine-2,3-dicarbonitrile [ACD/IUPAC Name]
9-Oxo-9H-indéno[1,2-b]pyrazine-2,3-dicarbonitrile [French] [ACD/IUPAC Name]
5-oxoindeno[2,3-b]pyrazine-2,3-dicarbonitrile
9-oxo-9h-indeno [1,2-b]pyrazine-2,3-dicarbonitrile
9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile
CS-14036
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03569654 [DBID]
NSC159143 [DBID]
ZINC00308566 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 565.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 295.5±30.1 °C
    Index of Refraction: 1.718
    Molar Refractivity: 58.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 12.83
    ACD/KOC (pH 5.5): 216.18
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.83
    ACD/KOC (pH 7.4): 216.18
    Polar Surface Area: 90 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 103.1±5.0 dyne/cm
    Molar Volume: 149.4±5.0 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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-008  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  44.83
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.608E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -11.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2578
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4988  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3153
   Biowin6 (MITI Non-Linear Model):   0.0835
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0625
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 13.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  8.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6287 E-12 cm3/molecule-sec
      Half-Life =     6.567 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    78.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  221.3
      Log Koc:  2.345 

 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 = -0.237 (BCF = 0.5791)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.609E+010  hours   (1.087E+009 days)
    Half-Life from Model Lake : 2.846E+011  hours   (1.186E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       7.51e-007       158          1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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