ChemSpider 2D Image | 1,12-Perylenedione | C20H10O2

1,12-Perylenedione

  • Molecular FormulaC20H10O2
  • Average mass282.292 Da
  • Monoisotopic mass282.068085 Da
  • ChemSpider ID455185

More details:

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

1,12-Perylendion [German] [ACD/IUPAC Name]
1,12-Perylenedione [ACD/Index Name] [ACD/IUPAC Name]
1,12-Pérylènedione [French] [ACD/IUPAC Name]
Perylene-1,12-quinone
1,12-Perylenchinon

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

Density: 1.4±0.1 g/cm3
Boiling Point: 583.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 212.5±27.1 °C
Index of Refraction: 1.829
Molar Refractivity: 85.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2238.30
ACD/KOC (pH 5.5): 8698.96
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2238.30
ACD/KOC (pH 7.4): 8698.96
Polar Surface Area: 34 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 74.9±3.0 dyne/cm
Molar Volume: 195.4±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-008  (Modified Grain method)
    Subcooled liquid VP: 7.74E-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):  0.6859
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.082783 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.827E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -9.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6268
   Biowin2 (Non-Linear Model)     :   0.1294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5304  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1758
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7487
 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):  0.000103 Pa (7.74E-007 mm Hg)
  Log Koa (Koawin est  ): 15.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0291 
       Octanol/air (Koa) model:  264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.512 
       Mackay model           :  0.699 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.7091 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   128.635010 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.829 Min
   Fraction sorbed to airborne particulates (phi): 0.606 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2830
      Log Koc:  3.452 

 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 = 3.227 (BCF = 1686)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.428E+008  hours   (1.428E+007 days)
    Half-Life from Model Lake : 3.739E+009  hours   (1.558E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       4.06e-005       0.18         1000       
   Water     7.66            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  21.7            8.1e+003     0          
     Persistence Time: 2.32e+003 hr

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