ChemSpider 2D Image | 10-Acetyl-1,8-dihydroxy-9(10H)-anthracenone | C16H12O4

10-Acetyl-1,8-dihydroxy-9(10H)-anthracenone

  • Molecular FormulaC16H12O4
  • Average mass268.264 Da
  • Monoisotopic mass268.073547 Da
  • ChemSpider ID2338344

More details:

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

10-Acetyl-1,8-dihydroxy-9(10H)-anthracenon [German] [ACD/IUPAC Name]
10-Acetyl-1,8-dihydroxy-9(10H)-anthracenone [ACD/IUPAC Name]
10-Acétyl-1,8-dihydroxy-9(10H)-anthracénone [French] [ACD/IUPAC Name]
10-acetyl-1,8-dihydroxyanthracen-9(10H)-one
9(10H)-Anthracenone, 1,8-dihydroxy-10-(1-oxoethyl)-
9(10H)-Anthracenone, 10-acetyl-1,8-dihydroxy- [ACD/Index Name]
10-Acetyl dithranol
10-Acetyl-1,8-dihydroxy-10H-anthracen-9-one
10-ACETYL-1,8-DIHYDROXY-9,10-DIHYDROANTHRACEN-9-ONE
3022-61-5 [RN]

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

CCRIS 2039 [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: 474.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 254.9±25.2 °C
Index of Refraction: 1.673
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.45
ACD/KOC (pH 5.5): 1143.87
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 27.15
ACD/KOC (pH 7.4): 232.71
Polar Surface Area: 75 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 190.7±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-010  (Modified Grain method)
    Subcooled liquid VP: 2.62E-008 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):  5.719
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  908.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.358E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -9.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9198
   Biowin2 (Non-Linear Model)     :   0.6654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5993  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4271  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3179
   Biowin6 (MITI Non-Linear Model):   0.1718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5198
 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):  3.49E-006 Pa (2.62E-008 mm Hg)
  Log Koa (Koawin est  ): 12.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  2.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.9921 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1548
      Log Koc:  3.190 

 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 = 1.151 (BCF = 14.15)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.057E+008  hours   (4.405E+006 days)
    Half-Life from Model Lake : 1.153E+009  hours   (4.806E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.0028          1.76         1000       
   Water     11.9            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.839           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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