ChemSpider 2D Image | Methyl 3,6,8-trihydroxy-1-methyl-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylate | C17H12O7

Methyl 3,6,8-trihydroxy-1-methyl-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylate

  • Molecular FormulaC17H12O7
  • Average mass328.273 Da
  • Monoisotopic mass328.058289 Da
  • ChemSpider ID5658636

More details:

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

2-Anthracenecarboxylic acid, 9,10-dihydro-3,6,8-trihydroxy-1-methyl-9,10-dioxo-, methyl ester [ACD/Index Name]
3,6,8-Trihydroxy-1-méthyl-9,10-dioxo-9,10-dihydro-2-anthracènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3,6,8-trihydroxy-1-methyl-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylate [ACD/IUPAC Name]
Methyl 3,6,8-trihydroxy-1-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate
Methyl-3,6,8-trihydroxy-1-methyl-9,10-dioxo-9,10-dihydro-2-anthracencarboxylat [German] [ACD/IUPAC Name]
3,6,8-Trihydroxy-1-methyl-9,10-dioxo-9,10-dihydro-
3,6,8-Trihydroxy-1-methyl-9,10-dioxo-9,10-dihydroa
3,6,8-Trihydroxy-1-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid methyl ester
3,6,8-Trihydroxy-1-methyl-9,10-dioxo-9,10-dihydro-anthracene-2-carboxylic acid methyl ester
3,6,8-trihydroxy-1-methylanthraquinone-2-carboxylic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04716485 [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: 616.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 232.0±25.0 °C
Index of Refraction: 1.704
Molar Refractivity: 80.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 579.35
ACD/KOC (pH 5.5): 3027.56
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 5.61
ACD/KOC (pH 7.4): 29.29
Polar Surface Area: 121 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 79.5±3.0 dyne/cm
Molar Volume: 208.5±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-013  (Modified Grain method)
    Subcooled liquid VP: 8.07E-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):  0.5059
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.790E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -14.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1812
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6633  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5739
   Biowin6 (MITI Non-Linear Model):   0.3349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2713
 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):  1.08E-008 Pa (8.07E-011 mm Hg)
  Log Koa (Koawin est  ): 19.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  279 
       Octanol/air (Koa) model:  3.1E+006 
   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 = 200.7736 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 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    :  650.3
      Log Koc:  2.813 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.913E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.193  days   
  Kb Half-Life at pH 7:      41.926  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.786 (BCF = 61.03)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.626E+013  hours   (1.094E+012 days)
    Half-Life from Model Lake : 2.864E+014  hours   (1.194E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       4.66e-006       1.28         1000       
   Water     10.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  5.17            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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