ChemSpider 2D Image | 6,11-Dihydroxy-1-methoxy-5,12-tetracenedione | C19H12O5

6,11-Dihydroxy-1-methoxy-5,12-tetracenedione

  • Molecular FormulaC19H12O5
  • Average mass320.296 Da
  • Monoisotopic mass320.068481 Da
  • ChemSpider ID3059438

More details:

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

5,12-Naphthacenedione, 6,11-dihydroxy-1-methoxy- [ACD/Index Name]
6,11-Dihydroxy-1-methoxy-5,12-tetracendion [German] [ACD/IUPAC Name]
6,11-Dihydroxy-1-methoxy-5,12-tetracenedione [ACD/IUPAC Name]
6,11-Dihydroxy-1-méthoxy-5,12-tétracènedione [French] [ACD/IUPAC Name]
38156-95-5 [RN]
6,11-dihydroxy-1-methoxy-5,12-naphthacenedione
6,11-dihydroxy-1-methoxytetracene-5,12-dione
AC1MYL6M
AGN-PC-0L0Q2X
MCULE-5207740424
More...

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

AG-690/33082052 [DBID]
ZINC04026692 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 610.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.0±3.0 kJ/mol
    Flash Point: 229.3±25.0 °C
    Index of Refraction: 1.747
    Molar Refractivity: 87.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.67
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2748.82
    ACD/KOC (pH 5.5): 10050.87
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1586.66
    ACD/KOC (pH 7.4): 5801.49
    Polar Surface Area: 84 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 74.5±3.0 dyne/cm
    Molar Volume: 214.0±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-013  (Modified Grain method)
    Subcooled liquid VP: 8.79E-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):  0.1008
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8437 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 :   3.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.601E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -10.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9722
   Biowin2 (Non-Linear Model)     :   0.8348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3763
   Biowin6 (MITI Non-Linear Model):   0.1308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3558
 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):  1.17E-008 Pa (8.79E-011 mm Hg)
  Log Koa (Koawin est  ): 16.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  256 
       Octanol/air (Koa) model:  2.95E+003 
   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 = 107.0316 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.199 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    :  4269
      Log Koc:  3.630 

 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 = 2.460 (BCF = 288.5)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.326E+009  hours   (1.386E+008 days)
    Half-Life from Model Lake : 3.629E+010  hours   (1.512E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.0187          2.4          1000       
   Water     7.91            900          1000       
   Soil      64.9            1.8e+003     1000       
   Sediment  27.1            8.1e+003     0          
     Persistence Time: 2.11e+003 hr

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