ChemSpider 2D Image | Methyl (4,5-dihydroxy-9,10-dioxo-3-pentanoyl-9,10-dihydro-2-anthracenyl)acetate | C22H20O7

Methyl (4,5-dihydroxy-9,10-dioxo-3-pentanoyl-9,10-dihydro-2-anthracenyl)acetate

  • Molecular FormulaC22H20O7
  • Average mass396.390 Da
  • Monoisotopic mass396.120911 Da
  • ChemSpider ID9340474

More details:

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(4,5-Dihydroxy-9,10-dioxo-3-pentanoyl-9,10-dihydro-2-anthracényl)acétate de méthyle [French] [ACD/IUPAC Name]
2-Anthraceneacetic acid, 9,10-dihydro-4,5-dihydroxy-9,10-dioxo-3-(1-oxopentyl)-, methyl ester [ACD/Index Name]
Methyl (4,5-dihydroxy-9,10-dioxo-3-pentanoyl-9,10-dihydro-2-anthracenyl)acetate [ACD/IUPAC Name]
Methyl-(4,5-dihydroxy-9,10-dioxo-3-pentanoyl-9,10-dihydro-2-anthracenyl)acetat [German] [ACD/IUPAC Name]
blanchaquinone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 628.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 221.4±25.0 °C
Index of Refraction: 1.624
Molar Refractivity: 102.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 160.02
ACD/KOC (pH 5.5): 533.10
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.31
Polar Surface Area: 118 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 289.8±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-014  (Modified Grain method)
    Subcooled liquid VP: 3.45E-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):  0.007785
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.844E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -13.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1482
   Biowin2 (Non-Linear Model)     :   0.9871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7322  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4845
   Biowin6 (MITI Non-Linear Model):   0.2123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9087
 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):  4.6E-010 Pa (3.45E-012 mm Hg)
  Log Koa (Koawin est  ): 19.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E+003 
       Octanol/air (Koa) model:  8.97E+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 =  39.6133 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.240 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    :  1.454E+004
      Log Koc:  4.163 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.047 (BCF = 1114)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.911E+012  hours   (7.962E+010 days)
    Half-Life from Model Lake : 2.085E+013  hours   (8.686E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.00106         6.48         1000       
   Water     3.41            900          1000       
   Soil      49.2            1.8e+003     1000       
   Sediment  47.4            8.1e+003     0          
     Persistence Time: 3.32e+003 hr

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