ChemSpider 2D Image | 1,4-Chrysenedione | C18H10O2

1,4-Chrysenedione

  • Molecular FormulaC18H10O2
  • Average mass258.271 Da
  • Monoisotopic mass258.068085 Da
  • ChemSpider ID157435

More details:






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

1,4-Chrysendion [German] [ACD/IUPAC Name]
1,4-Chrysenedione [ACD/Index Name] [ACD/IUPAC Name]
1,4-Chrysènedione [French] [ACD/IUPAC Name]
1,4-CHRYSENEQUINONE
Chrysene-1,4-dione
Chrysene-1,4-quinone
"CHRYSENE-1,4-DIONE"
[100900-16-1]
1,4-CHRYSENDIONE
1,4-DIHYDROCHRYSENE-1,4-DIONE
More...

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

AIDS121736 [DBID]
AIDS-121736 [DBID]
NCGC00016967-01 [DBID]
Prestwick_898 [DBID]
Prestwick0_000615 [DBID]
Prestwick1_000615 [DBID]
SPBio_002769 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 499.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 184.7±25.7 °C
Index of Refraction: 1.761
Molar Refractivity: 78.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 792.52
ACD/KOC (pH 5.5): 4137.25
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 792.52
ACD/KOC (pH 7.4): 4137.25
Polar Surface Area: 34 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 190.8±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-008  (Modified Grain method)
    Subcooled liquid VP: 5.48E-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):  0.6179
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15783 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.480E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -9.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6382
   Biowin2 (Non-Linear Model)     :   0.1730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2574
   Biowin6 (MITI Non-Linear Model):   0.0957
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8582
 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):  7.31E-005 Pa (5.48E-007 mm Hg)
  Log Koa (Koawin est  ): 13.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0411 
       Octanol/air (Koa) model:  3.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.597 
       Mackay model           :  0.767 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2511 E-12 cm3/molecule-sec
      Half-Life =     1.475 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.701 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.682 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2063
      Log Koc:  3.314 

 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 = 1.550 (BCF = 35.47)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.005E+007  hours   (2.085E+006 days)
    Half-Life from Model Lake :  5.46E+008  hours   (2.275E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.000403        28.9         1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.64            8.1e+003     0          
     Persistence Time: 1.89e+003 hr




                    

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