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Search term: CPYFLMXPZMBECD (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 3-Acetyl-1,8-dihydroxy-2-methyl-9,10-phenanthrenedione | C17H12O5

3-Acetyl-1,8-dihydroxy-2-methyl-9,10-phenanthrenedione

  • Molecular FormulaC17H12O5
  • Average mass296.274 Da
  • Monoisotopic mass296.068481 Da
  • ChemSpider ID117817

More details:

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

3-Acetyl-1,8-dihydroxy-2-methyl-9,10-phenanthrendion [German] [ACD/IUPAC Name]
3-Acetyl-1,8-dihydroxy-2-methyl-9,10-phenanthrenedione [ACD/IUPAC Name]
3-Acétyl-1,8-dihydroxy-2-méthyl-9,10-phénanthrènedione [French] [ACD/IUPAC Name]
3-Acetyl-1,8-dihydroxy-2-methyl-9,10-phenanthrenequinone
9,10-Phenanthrenedione, 3-acetyl-1,8-dihydroxy-2-methyl- [ACD/Index Name]
3-ACETYL-1,8-DIHYDROXY-2-METHYL-9,10-DIHYDROPHENANTHRENE-9,10-DIONE
3-Acetyl-1,8-dihydroxy-2-methylphenanthrene-9,10-dione
80902-01-8 [RN]
85392-14-9 [RN]
Haloquinone

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

Density: 1.5±0.1 g/cm3
Boiling Point: 614.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 339.3±28.0 °C
Index of Refraction: 1.683
Molar Refractivity: 77.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 27.16
ACD/KOC (pH 5.5): 264.26
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 68.9±3.0 dyne/cm
Molar Volume: 203.7±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-012  (Modified Grain method)
    Subcooled liquid VP: 4.19E-010 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):  0.6943
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1562.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.240E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -11.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8996
   Biowin2 (Non-Linear Model)     :   0.6776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5599  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1516
   Biowin6 (MITI Non-Linear Model):   0.0320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2274
 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):  5.59E-008 Pa (4.19E-010 mm Hg)
  Log Koa (Koawin est  ): 15.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.7 
       Octanol/air (Koa) model:  1.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.5678 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  298
      Log Koc:  2.474 

 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 = 1.831 (BCF = 67.83)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+010  hours   (4.52E+008 days)
    Half-Life from Model Lake : 1.183E+011  hours   (4.931E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.0019          3.19         1000       
   Water     10.4            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  5.92            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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