ChemSpider 2D Image | (1,4-Dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenyl)acetic acid | C16H10O6

(1,4-Dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenyl)acetic acid

  • Molecular FormulaC16H10O6
  • Average mass298.247 Da
  • Monoisotopic mass298.047729 Da
  • ChemSpider ID3189789

More details:

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

(1,4-Dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenyl)acetic acid [ACD/IUPAC Name]
(1,4-Dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenyl)essigsäure [German] [ACD/IUPAC Name]
2-Anthraceneacetic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo- [ACD/Index Name]
Acide (1,4-dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracényl)acétique [French] [ACD/IUPAC Name]
(1,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid
(1,4-Dihydroxy-9,10-dioxo-9,10-dihydro-anthracen-2-yl)-acetic acid
2-(1,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid
2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid
69016-66-6 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 613.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 338.9±28.0 °C
    Index of Refraction: 1.735
    Molar Refractivity: 73.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 6.47
    ACD/KOC (pH 5.5): 41.10
    ACD/LogD (pH 7.4): 0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 112 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 90.7±3.0 dyne/cm
    Molar Volume: 183.4±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-013  (Modified Grain method)
    Subcooled liquid VP: 9.1E-011 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):  12.12
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  874.18 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Quinone/Hydroquinone-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.098E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -13.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9782
   Biowin2 (Non-Linear Model)     :   0.7120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8976  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7694  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3553
   Biowin6 (MITI Non-Linear Model):   0.1382
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1984
 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):  1.21E-008 Pa (9.1E-011 mm Hg)
  Log Koa (Koawin est  ): 17.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  247 
       Octanol/air (Koa) model:  3.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8721 E-12 cm3/molecule-sec
      Half-Life =     0.634 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.607 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    :  82.02
      Log Koc:  1.914 

 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: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.257E+012  hours   (9.404E+010 days)
    Half-Life from Model Lake : 2.462E+013  hours   (1.026E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.000113        15.2         1000       
   Water     16.3            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.556           3.24e+003    0          
     Persistence Time: 782 hr

    Click to predict properties on the Chemicalize site


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