ChemSpider 2D Image | 9,10-Dihydro-9,10-dioxo-2-anthracenecarbonitrile | C15H7NO2

9,10-Dihydro-9,10-dioxo-2-anthracenecarbonitrile

  • Molecular FormulaC15H7NO2
  • Average mass233.222 Da
  • Monoisotopic mass233.047684 Da
  • ChemSpider ID10294879

More details:

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

2-Anthracenecarbonitrile, 9,10-dihydro-9,10-dioxo- [ACD/Index Name]
37649-98-2 [RN]
9,10-Dihydro-9,10-dioxo-2-anthracenecarbonitrile
9,10-Dioxo-9,10-dihydro-2-anthracencarbonitril [German] [ACD/IUPAC Name]
9,10-Dioxo-9,10-dihydro-2-anthracenecarbonitrile [ACD/IUPAC Name]
9,10-Dioxo-9,10-dihydro-2-anthracènecarbonitrile [French] [ACD/IUPAC Name]
9,10-Dioxo-9,10-dihydroanthracene-2-carbonitrile
9,10-DIOXOANTHRACENE-2-CARBONITRILE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 463.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.1±25.7 °C
Index of Refraction: 1.683
Molar Refractivity: 63.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.75
ACD/KOC (pH 5.5): 1249.24
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.75
ACD/KOC (pH 7.4): 1249.24
Polar Surface Area: 58 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 69.1±5.0 dyne/cm
Molar Volume: 167.4±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-007  (Modified Grain method)
    Subcooled liquid VP: 4.65E-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):  4.184
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.357E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -8.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9572
   Biowin2 (Non-Linear Model)     :   0.9688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5564  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3829
   Biowin6 (MITI Non-Linear Model):   0.1876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6157
 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):  0.00062 Pa (4.65E-006 mm Hg)
  Log Koa (Koawin est  ): 11.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00484 
       Octanol/air (Koa) model:  0.152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.149 
       Mackay model           :  0.279 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8815 E-12 cm3/molecule-sec
      Half-Life =    12.134 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110.2
      Log Koc:  2.042 

 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 = 0.686 (BCF = 4.857)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.913E+007  hours   (1.214E+006 days)
    Half-Life from Model Lake : 3.177E+008  hours   (1.324E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.00029         291          1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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