ChemSpider 2D Image | Pyrenequinone | C16H8O2

Pyrenequinone

  • Molecular FormulaC16H8O2
  • Average mass232.234 Da
  • Monoisotopic mass232.052429 Da
  • ChemSpider ID14932

More details:

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

1,6-Pyrendion [German] [ACD/IUPAC Name]
1,6-Pyrenedione [ACD/Index Name] [ACD/IUPAC Name]
1,6-Pyrènedione [French] [ACD/IUPAC Name]
1785-51-9 [RN]
217-238-8 [EINECS]
Pyrene-1,6-dione
Pyrenequinone
1,6-DIHYDROPYRENE-1,6-DIONE
1,6-pyrenequinone
3, 8-Pyrenedione
More...

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

EU5GO38I7H [DBID]
BRN 1963133 [DBID]
c0854 [DBID]
CCRIS 5485 [DBID]
NSC 142616 [DBID]
NSC142616 [DBID]
UNII:EU5GO38I7H [DBID]
UNII-EU5GO38I7H [DBID]
ZINC01726969 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 479.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 177.8±25.7 °C
    Index of Refraction: 1.784
    Molar Refractivity: 67.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 211.76
    ACD/KOC (pH 5.5): 1608.57
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 211.76
    ACD/KOC (pH 7.4): 1608.57
    Polar Surface Area: 34 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 72.1±3.0 dyne/cm
    Molar Volume: 161.3±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-006  (Modified Grain method)
    Subcooled liquid VP: 4.68E-005 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):  69.38
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3878 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 :   4.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.220E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -7.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6506
   Biowin2 (Non-Linear Model)     :   0.2323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6410  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3062
   Biowin6 (MITI Non-Linear Model):   0.0925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5359
 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):  0.00624 Pa (4.68E-005 mm Hg)
  Log Koa (Koawin est  ): 10.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000481 
       Octanol/air (Koa) model:  0.0147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0171 
       Mackay model           :  0.037 
       Octanol/air (Koa) model:  0.54 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.5723 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.852 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.605000 E-17 cm3/molecule-sec
      Half-Life =     0.440 Days (at 7E11 mol/cm3)
      Half-Life =     10.558 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  367.8
      Log Koc:  2.566 

 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 = 1.671 (BCF = 46.91)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.817E+006  hours   (7.572E+004 days)
    Half-Life from Model Lake : 1.982E+007  hours   (8.26E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.00361         1.47         1000       
   Water     12.9            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.352           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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