ChemSpider 2D Image | (2-Hydroxy-9,10-dioxo-9,10-dihydro-1-anthracenyl)oxonium | C14H9O4

(2-Hydroxy-9,10-dioxo-9,10-dihydro-1-anthracenyl)oxonium

  • Molecular FormulaC14H9O4
  • Average mass241.218 Da
  • Monoisotopic mass241.049530 Da
  • ChemSpider ID2511128

  • Charge - Charge

More details:

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

(2-Hydroxy-9,10-dioxo-9,10-dihydro-1-anthracenyl)oxonium [German] [ACD/IUPAC Name]
(2-Hydroxy-9,10-dioxo-9,10-dihydro-1-anthracenyl)oxonium [ACD/IUPAC Name]
(2-Hydroxy-9,10-dioxo-9,10-dihydro-1-anthracényl)oxonium [French] [ACD/IUPAC Name]
Oxonium, (9,10-dihydro-2-hydroxy-9,10-dioxo-1-anthracenyl)- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 54 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-011  (Modified Grain method)
    MP  (exp database):  289.5 deg C
    BP  (exp database):  430 deg C
    VP  (exp database):  8.76E-10 mm Hg at 25 deg C
    Subcooled liquid VP: 3.62E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.79
       log Kow used: 3.16 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  400 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  255.83 mg/L
    Wat Sol (Exper. database match) =  400.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.431E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -11.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8785
   Biowin2 (Non-Linear Model)     :   0.6245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7361  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4107
   Biowin6 (MITI Non-Linear Model):   0.2603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3588
 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):  4.83E-005 Pa (3.62E-007 mm Hg)
  Log Koa (Koawin est  ): 14.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0622 
       Octanol/air (Koa) model:  200 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.692 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8450 E-12 cm3/molecule-sec
      Half-Life =     1.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  507.7
      Log Koc:  2.706 

 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 = 0.894 (BCF = 7.834)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.096E+010  hours   (8.732E+008 days)
    Half-Life from Model Lake : 2.286E+011  hours   (9.526E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.000117        26.1         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.403           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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