ChemSpider 2D Image | 6,13-Pentacenedione | C22H12O2

6,13-Pentacenedione

  • Molecular FormulaC22H12O2
  • Average mass308.329 Da
  • Monoisotopic mass308.083740 Da
  • ChemSpider ID68888

More details:






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

3029-32-1 [RN]
6,13-Pentacendion [German] [ACD/IUPAC Name]
6,13-Pentacenedione [ACD/Index Name] [ACD/IUPAC Name]
6,13-Pentacènedione [French] [ACD/IUPAC Name]
6,13-Pentacenequinone
MFCD00003709 [MDL number]
pentacene-6,13-dione
"PENTACENE-6,13-DIONE"
[3029-32-1]
6,13-​pentacenequinone
More...

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

246883_ALDRICH [DBID]
ZINC03848025 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 557.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 204.1±18.8 °C
Index of Refraction: 1.769
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 6118.93
ACD/KOC (pH 5.5): 17868.73
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6118.93
ACD/KOC (pH 7.4): 17868.73
Polar Surface Area: 34 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 227.3±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-010  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  0.01163
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00062744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.593E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -8.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6144
   Biowin2 (Non-Linear Model)     :   0.0932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3584  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1289
   Biowin6 (MITI Non-Linear Model):   0.0367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0929
 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):  2.68E-006 Pa (2.01E-008 mm Hg)
  Log Koa (Koawin est  ): 14.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12 
       Octanol/air (Koa) model:  99.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5991 E-12 cm3/molecule-sec
      Half-Life =     0.644 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.29E+004
      Log Koc:  4.360 

 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 = 2.846 (BCF = 701.8)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.393E+007  hours   (1.414E+006 days)
    Half-Life from Model Lake : 3.701E+008  hours   (1.542E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       0.00831         15.5         1000       
   Water     4.49            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  41.3            8.1e+003     0          
     Persistence Time: 2.97e+003 hr




                    

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