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

1,2-Chrysenedione

  • Molecular FormulaC18H10O2
  • Average mass258.271 Da
  • Monoisotopic mass258.068085 Da
  • ChemSpider ID15938

More details:

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

1,2-Chrysendion [German] [ACD/IUPAC Name]
1,2-Chrysenedione [ACD/Index Name] [ACD/IUPAC Name]
1,2-Chrysènedione [French] [ACD/IUPAC Name]
218-965-3 [EINECS]
2304-83-8 [RN]
1,2-Chrysoquinone
1,2-DIHYDROCHRYSENE-1,2-DIONE
Chrysenchinon
CHRYSENE-1,2-DIONE
Chrysene-1,2-quinone

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

BRN 2530139 [DBID]
CCRIS 2023 [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: 497.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 217.2±12.4 °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: 3.94
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 652.60
ACD/KOC (pH 5.5): 3600.20
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 652.60
ACD/KOC (pH 7.4): 3600.20
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) =  4.46

 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):  0.2553
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.810E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -8.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6246
   Biowin2 (Non-Linear Model)     :   0.3410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6284  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0219
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0744
 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  ): 13.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0411 
       Octanol/air (Koa) model:  4.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.597 
       Mackay model           :  0.767 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8561 E-12 cm3/molecule-sec
      Half-Life =     0.567 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.807 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  2569
      Log Koc:  3.410 

 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 = 2.736 (BCF = 544.4)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.358E+007  hours   (9.826E+005 days)
    Half-Life from Model Lake : 2.573E+008  hours   (1.072E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.000814        6.67         1000       
   Water     10.1            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  6.93            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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