Found 1 result

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]
More...

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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


    Advertisement