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Search term: 476-35-7 (Found by synonym)

ChemSpider 2D Image | 6-Acetyl-2,5,7,8-tetrahydroxy-4-methyl-9,10-dioxo-9,10-dihydro-1-anthracenecarboxylic acid | C18H12O9

6-Acetyl-2,5,7,8-tetrahydroxy-4-methyl-9,10-dioxo-9,10-dihydro-1-anthracenecarboxylic acid

  • Molecular FormulaC18H12O9
  • Average mass372.283 Da
  • Monoisotopic mass372.048126 Da
  • ChemSpider ID7996550

More details:






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

1-Anthracenecarboxylic acid, 6-acetyl-9,10-dihydro-2,5,7,8-tetrahydroxy-4-methyl-9,10-dioxo- [ACD/Index Name]
6-Acetyl-2,5,7,8-tetrahydroxy-4-methyl-9,10-dioxo-9,10-dihydro-1-anthracencarbonsäure [German] [ACD/IUPAC Name]
6-Acetyl-2,5,7,8-tetrahydroxy-4-methyl-9,10-dioxo-9,10-dihydro-1-anthracenecarboxylic acid [ACD/IUPAC Name]
6-Acetyl-2,5,7,8-tetrahydroxy-4-methyl-9,10-dioxo-9,10-dihydroanthracene-1-carboxylic acid
Acide 6-acétyl-2,5,7,8-tétrahydroxy-4-méthyl-9,10-dioxo-9,10-dihydro-1-anthracènecarboxylique [French] [ACD/IUPAC Name]
476-35-7 [RN]
Kermess??ure

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

Density: 1.7±0.1 g/cm3
Boiling Point: 693.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.7±3.0 kJ/mol
Flash Point: 387.1±28.0 °C
Index of Refraction: 1.763
Molar Refractivity: 88.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 7.61
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 8.91
ACD/KOC (pH 5.5): 20.38
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 1.36
ACD/KOC (pH 7.4): 3.12
Polar Surface Area: 169 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 102.4±3.0 dyne/cm
Molar Volume: 213.1±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-017  (Modified Grain method)
    Subcooled liquid VP: 2.99E-014 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):  0.1213
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.874E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -17.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2856
   Biowin2 (Non-Linear Model)     :   0.9524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6418
   Biowin6 (MITI Non-Linear Model):   0.2940
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2979
 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):  3.99E-012 Pa (2.99E-014 mm Hg)
  Log Koa (Koawin est  ): 22.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E+005 
       Octanol/air (Koa) model:  8.51E+009 
   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 = 151.0562 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.850 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    :  1056
      Log Koc:  3.024 

 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: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.981E+016  hours   (1.242E+015 days)
    Half-Life from Model Lake : 3.252E+017  hours   (1.355E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       1.47e-005       1.7          1000       
   Water     9.29            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  11.7            8.1e+003     0          
     Persistence Time: 2.08e+003 hr




                    

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