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Search term: C15H8O5 (Found by synonym)

ChemSpider 2D Image | 1-Hydroxy-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylic acid | C15H8O5

1-Hydroxy-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylic acid

  • Molecular FormulaC15H8O5
  • Average mass268.221 Da
  • Monoisotopic mass268.037170 Da
  • ChemSpider ID205540

More details:






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

1-Hydroxy-9,10-dioxo-9,10-dihydro-2-anthracencarbonsäure [German] [ACD/IUPAC Name]
1-Hydroxy-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylic acid [ACD/IUPAC Name]
2-Anthracenecarboxylic acid, 9,10-dihydro-1-hydroxy-9,10-dioxo- [ACD/Index Name]
Acide 1-hydroxy-9,10-dioxo-9,10-dihydro-2-anthracènecarboxylique [French] [ACD/IUPAC Name]
1-Hydroxy-2-carboxyanthrachinon
1-HYDROXY-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-CARBOXYLIC ACID
1-hydroxy-9,10-dioxoanthracene-2-carboxylic acid
2-Anthracenecarboxylic acid, 1,10-dihydro-9-hydroxy-1,10-dioxo- [ACD/Index Name]
645389-55-5 [RN]
7400-93-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC37130 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 519.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 281.7±26.6 °C
    Index of Refraction: 1.725
    Molar Refractivity: 67.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.44
    ACD/LogD (pH 7.4): 1.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.17
    Polar Surface Area: 92 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 81.3±3.0 dyne/cm
    Molar Volume: 170.0±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) =  4.37
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  480.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  203.66  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.54E-010  (Modified Grain method)
        Subcooled liquid VP: 1.19E-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):  1.017
           log Kow used: 4.37 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.6694 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Phenols-acid
           Salicylic Acid-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.38E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.344E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.37  (KowWin est)
      Log Kaw used:  -12.465  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.835
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9262
       Biowin2 (Non-Linear Model)     :   0.8355
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7057  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4638  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6401
       Biowin6 (MITI Non-Linear Model):   0.5258
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1740
     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):  1.59E-006 Pa (1.19E-008 mm Hg)
      Log Koa (Koawin est  ): 16.835
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.89 
           Octanol/air (Koa) model:  1.68E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.986 
           Mackay model           :  0.993 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   6.1508 E-12 cm3/molecule-sec
          Half-Life =     1.739 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    20.868 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  27.46
          Log Koc:  1.439 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 4.37 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.144E+011  hours   (4.768E+009 days)
        Half-Life from Model Lake : 1.248E+012  hours   (5.201E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              49.06  percent
        Total biodegradation:        0.47  percent
        Total sludge adsorption:    48.59  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       5.91e-006       41.7         1000       
       Water     10.3            900          1000       
       Soil      83.9            1.8e+003     1000       
       Sediment  5.75            8.1e+003     0          
         Persistence Time: 1.95e+003 hr
    
    
    
    
                        

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