ChemSpider 2D Image | (1S,3aS,5aR,6S,8R,8aS,8bS)-1,8b-Dihydroxy-3a,5,5,8-tetramethyl-3-oxodecahydro-1H-cyclopenta[de]isochromen-6-yl acetate | C17H26O6

(1S,3aS,5aR,6S,8R,8aS,8bS)-1,8b-Dihydroxy-3a,5,5,8-tetramethyl-3-oxodecahydro-1H-cyclopenta[de]isochromen-6-yl acetate

  • Molecular FormulaC17H26O6
  • Average mass326.385 Da
  • Monoisotopic mass326.172943 Da
  • ChemSpider ID8933817

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,3aS,5aR,6S,8R,8aS,8bS)-1,8b-Dihydroxy-3a,5,5,8-tetramethyl-3-oxodecahydro-1H-cyclopenta[de]isochromen-6-yl acetate [ACD/IUPAC Name]
(1S,3aS,5aR,6S,8R,8aS,8bS)-1,8b-Dihydroxy-3a,5,5,8-tetramethyl-3-oxodecahydro-1H-cyclopenta[de]isochromen-6-yl-acetat [German] [ACD/IUPAC Name]
3H-Indeno[1,7-cd]pyran-3-one, 6-(acetyloxy)decahydro-1,8b-dihydroxy-3a,5,5,8-tetramethyl-, (1S,3aS,5aR,6S,8R,8aS,8bS)- [ACD/Index Name]
Acétate de (1S,3aS,5aR,6S,8R,8aS,8bS)-1,8b-dihydroxy-3a,5,5,8-tétraméthyl-3-oxodécahydro-1H-cyclopenta[de]isochromén-6-yle [French] [ACD/IUPAC Name]
Dihydrobotrydialone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 460.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.1±6.0 kJ/mol
Flash Point: 162.4±22.2 °C
Index of Refraction: 1.544
Molar Refractivity: 81.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 45.53
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 45.52
Polar Surface Area: 93 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 257.6±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57E-011  (Modified Grain method)
    Subcooled liquid VP: 3.81E-009 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):  153.6
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2980.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.676E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -10.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5475
   Biowin2 (Non-Linear Model)     :   0.9228
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2819  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8963
   Biowin6 (MITI Non-Linear Model):   0.5298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1308
 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):  5.08E-007 Pa (3.81E-009 mm Hg)
  Log Koa (Koawin est  ): 12.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91 
       Octanol/air (Koa) model:  0.471 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.5935 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.875 (BCF = 7.505)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.397E+008  hours   (3.082E+007 days)
    Half-Life from Model Lake : 8.069E+009  hours   (3.362E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.00376         6.03         1000       
   Water     22.2            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  0.0911          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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