ChemSpider 2D Image | bis(anhydro)aklavinone | C22H16O6

bis(anhydro)aklavinone

  • Molecular FormulaC22H16O6
  • Average mass376.359 Da
  • Monoisotopic mass376.094696 Da
  • ChemSpider ID140103

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

1-Naphthacenecarboxylic acid, 2-ethyl-6,11-dihydro-5,7-dihydroxy-6,11-dioxo-, methyl ester [ACD/Index Name]
2-Éthyl-5,7-dihydroxy-6,11-dioxo-6,11-dihydro-1-tétracènecarboxylate de méthyle [French] [ACD/IUPAC Name]
bis(anhydro)aklavinone
Methyl 2-ethyl-5,7-dihydroxy-6,11-dioxo-6,11-dihydro-1-tetracenecarboxylate [ACD/IUPAC Name]
Methyl-2-ethyl-5,7-dihydroxy-6,11-dioxo-6,11-dihydro-1-tetracencarboxylat [German] [ACD/IUPAC Name]
1055-56-7 [RN]
115569-73-8 [RN]
1-Naphthacenecarboxylic acid, 2-ethyl-6,11-dihydro-5, 7-dihydroxy-6,11-dioxo-, methyl ester
1-Naphthacenecarboxylic acid, 2-ethyl-6,11-dihydro-5,7-dihydroxy-6,11-dioxo-, methyl ester (8CI)(9CI)
2-Ethyl-5,7-dihydroxy-6,11-dioxo-6,11-dihydro-naphthacene-1-carboxylic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 114779 [DBID]
NSC114779 [DBID]
ZINC04545363 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 617.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 221.7±25.0 °C
    Index of Refraction: 1.707
    Molar Refractivity: 101.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.77
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 2817.62
    ACD/KOC (pH 5.5): 8371.79
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 17.91
    ACD/KOC (pH 7.4): 53.20
    Polar Surface Area: 101 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 69.3±3.0 dyne/cm
    Molar Volume: 260.8±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-014  (Modified Grain method)
    Subcooled liquid VP: 3.04E-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):  0.009733
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.800E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -11.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0425
   Biowin2 (Non-Linear Model)     :   0.9620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5006  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2945
   Biowin6 (MITI Non-Linear Model):   0.0682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4679
 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):  4.05E-010 Pa (3.04E-012 mm Hg)
  Log Koa (Koawin est  ): 17.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E+003 
       Octanol/air (Koa) model:  1.17E+005 
   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 =  27.6090 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.649 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    :  8795
      Log Koc:  3.944 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.070 (BCF = 1176)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.258E+010  hours   (9.409E+008 days)
    Half-Life from Model Lake : 2.463E+011  hours   (1.026E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.0519          9.3          1000       
   Water     3.57            900          1000       
   Soil      44.6            1.8e+003     1000       
   Sediment  51.8            8.1e+003     0          
     Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site


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