ChemSpider 2D Image | 5-Methyl-6,17-dioxo-7,16-dioxahexacyclo[13.6.1.0~1,8~.0~4,21~.0~9,14~.0~18,22~]docosa-9,11,13-triene-10,13-diyl diacetate | C25H26O8

5-Methyl-6,17-dioxo-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docosa-9,11,13-triene-10,13-diyl diacetate

  • Molecular FormulaC25H26O8
  • Average mass454.469 Da
  • Monoisotopic mass454.162781 Da
  • ChemSpider ID549448

More details:

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

2H-5,12d-Ethanofuro[4',3',2':4,10]anthra[9,1-bc]oxepin-2,7(3H)-dione, 9,12-bis(acetyloxy)-2a,4,4a,5,6,8a,12b,12c-octahydro-6-methyl- [ACD/Index Name]
5-Methyl-6,17-dioxo-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docosa-9,11,13-trien-10,13-diyl-diacetat [German] [ACD/IUPAC Name]
5-Methyl-6,17-dioxo-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docosa-9,11,13-triene-10,13-diyl diacetate [ACD/IUPAC Name]
Diacétate de 5-méthyl-6,17-dioxo-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docosa-9,11,13-triène-10,13-diyle [French] [ACD/IUPAC Name]
Cyclopenta[d]anthracene-7,12-diol-3-acetic acid, 6-carboxy-1,2,3,3a,4,5,6,6a,7,12-decahydro-8,11-diacetoxy-α-methyl-, 3,12:6,7-dilactone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 658.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 284.2±31.5 °C
Index of Refraction: 1.613
Molar Refractivity: 111.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.28
ACD/KOC (pH 5.5): 158.01
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.28
ACD/KOC (pH 7.4): 158.01
Polar Surface Area: 105 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 321.3±5.0 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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-012  (Modified Grain method)
    Subcooled liquid VP: 3.28E-010 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):  17.57
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.241E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -10.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0440
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9544  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9419
   Biowin6 (MITI Non-Linear Model):   0.6707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5431
 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):  4.37E-008 Pa (3.28E-010 mm Hg)
  Log Koa (Koawin est  ): 12.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68.6 
       Octanol/air (Koa) model:  0.887 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6181 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.434 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.355E+006
      Log Koc:  6.372 

 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 = 1.013 (BCF = 10.31)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+009  hours   (4.522E+007 days)
    Half-Life from Model Lake : 1.184E+010  hours   (4.933E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.0386          10.9         1000       
   Water     19.8            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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