ChemSpider 2D Image | 6,8,11-Trihydroxy-1-methoxy-5,12-tetracenedione | C19H12O6

6,8,11-Trihydroxy-1-methoxy-5,12-tetracenedione

  • Molecular FormulaC19H12O6
  • Average mass336.295 Da
  • Monoisotopic mass336.063385 Da
  • ChemSpider ID111403

More details:

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

5,12-Naphthacenedione, 6,8,11-trihydroxy-1-methoxy- [ACD/Index Name]
6,8,11-Trihydroxy-1-methoxy-5,12-tetracendion [German] [ACD/IUPAC Name]
6,8,11-Trihydroxy-1-methoxy-5,12-tetracenedione [ACD/IUPAC Name]
6,8,11-Trihydroxy-1-méthoxy-5,12-tétracènedione [French] [ACD/IUPAC Name]
64845-67-6 [RN]
6,8,11-TRIHYDROXY-1-METHOXY-5,12-DIHYDROTETRACENE-5,12-DIONE
6,8,11-trihydroxy-1-methoxytetracene-5,12-dione
626-01-7 [RN]
66375-37-9 [RN]
7,8-Dehydro-9,10-desacetyldoxorubicinone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 671.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.2±3.0 kJ/mol
    Flash Point: 251.5±25.0 °C
    Index of Refraction: 1.776
    Molar Refractivity: 88.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 969.66
    ACD/KOC (pH 5.5): 4765.13
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 517.35
    ACD/KOC (pH 7.4): 2542.38
    Polar Surface Area: 104 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 84.4±3.0 dyne/cm
    Molar Volume: 212.5±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-014  (Modified Grain method)
    Subcooled liquid VP: 8.06E-012 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):  0.208
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.701E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -14.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0804
   Biowin2 (Non-Linear Model)     :   0.9090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5220  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5143  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3847
   Biowin6 (MITI Non-Linear Model):   0.1205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1797
 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):  1.07E-009 Pa (8.06E-012 mm Hg)
  Log Koa (Koawin est  ): 19.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E+003 
       Octanol/air (Koa) model:  9.4E+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 = 209.5123 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 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    :  6915
      Log Koc:  3.840 

 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 = 2.090 (BCF = 123.1)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.273E+013  hours   (1.364E+012 days)
    Half-Life from Model Lake : 3.571E+014  hours   (1.488E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       3.85e-005       1.23         1000       
   Water     9.37            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

    Click to predict properties on the Chemicalize site


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