ChemSpider 2D Image | 10,18-diacetoxydolabella-2,8Z-dien-6-one | C24H36O5

10,18-diacetoxydolabella-2,8Z-dien-6-one

  • Molecular FormulaC24H36O5
  • Average mass404.540 Da
  • Monoisotopic mass404.256287 Da
  • ChemSpider ID8915339

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3R,3aS,4S,5Z,10R,11E,12aR)-3-(2-Acetoxy-2-propanyl)-6,10,12a-trimethyl-8-oxo-1,2,3,3a,4,7,8,9,10,12a-decahydrocyclopenta[11]annulen-4-yl acetate [ACD/IUPAC Name]
(3R,3aS,4S,5Z,10R,11E,12aR)-3-(2-Acetoxy-2-propanyl)-6,10,12a-trimethyl-8-oxo-1,2,3,3a,4,7,8,9,10,12a-decahydrocyclopenta[11]annulen-4-yl-acetat [German] [ACD/IUPAC Name]
10,18-diacetoxydolabella-2,8Z-dien-6-one
8(1H)-Cyclopentacycloundecenone, 12-(acetyloxy)-1-[1-(acetyloxy)-1-methylethyl]-2,3,3a,6,7,9,12,12a-octahydro-3a,6,10-trimethyl-, (1R,3aR,4E,6R,10Z,12S,12aS)- [ACD/Index Name]
Acétate de (3R,3aS,4S,5Z,10R,11E,12aR)-3-(2-acétoxy-2-propanyl)-6,10,12a-triméthyl-8-oxo-1,2,3,3a,4,7,8,9,10,12a-décahydrocyclopenta[11]annulén-4-yle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL518523/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 476.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 201.8±28.8 °C
Index of Refraction: 1.508
Molar Refractivity: 112.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4181.68
ACD/KOC (pH 5.5): 13606.80
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4181.68
ACD/KOC (pH 7.4): 13606.80
Polar Surface Area: 70 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 39.3±5.0 dyne/cm
Molar Volume: 377.3±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-006 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):  0.03611
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.582 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -6.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5423
   Biowin2 (Non-Linear Model)     :   0.8211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1389  (months      )
   Biowin4 (Primary Survey Model) :   3.3929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5992
   Biowin6 (MITI Non-Linear Model):   0.1214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9804
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 12.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  0.536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.5651 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.785 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7068
      Log Koc:  3.849 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.369E-001  L/mol-sec
  Kb Half-Life at pH 8:      58.587  days   
  Kb Half-Life at pH 7:       1.604  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.718 (BCF = 5227)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.912E+005  hours   (7965 days)
    Half-Life from Model Lake : 2.086E+006  hours   (8.69E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.00531         0.446        1000       
   Water     3.93            1.44e+003    1000       
   Soil      44.1            2.88e+003    1000       
   Sediment  52              1.3e+004     0          
     Persistence Time: 3.5e+003 hr

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