ChemSpider 2D Image | (4aS,6aS,12S,12aR,12bS)-4,4,6a,12,12b-Pentamethyl-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H-benzo[a]xanthene-9,10-diyl diacetate | C26H36O5

(4aS,6aS,12S,12aR,12bS)-4,4,6a,12,12b-Pentamethyl-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H-benzo[a]xanthene-9,10-diyl diacetate

  • Molecular FormulaC26H36O5
  • Average mass428.561 Da
  • Monoisotopic mass428.256287 Da
  • ChemSpider ID409966

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4aS,6aS,12S,12aR,12bS)-4,4,6a,12,12b-Pentamethyl-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H-benzo[a]xanthen-9,10-diyl-diacetat [German] [ACD/IUPAC Name]
(4aS,6aS,12S,12aR,12bS)-4,4,6a,12,12b-Pentamethyl-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H-benzo[a]xanthene-9,10-diyl diacetate [ACD/IUPAC Name]
2H-Benzo[a]xanthene-9,10-diol, 1,3,4,4a,5,6,6a,12,12a,12b-decahydro-4,4,6a,12,12b-pentamethyl-, diacetate, (4aS,6aS,12S,12aR,12bS)- [ACD/Index Name]
Diacétate de (4aS,6aS,12S,12aR,12bS)-4,4,6a,12,12b-pentaméthyl-1,3,4,4a,5,6,6a,12,12a,12b-décahydro-2H-benzo[a]xanthène-9,10-diyle [French] [ACD/IUPAC Name]
15-α-Methyl-19,20-di-O-acetylpuupehenol
19,20-diacetyl-15-α-methylpuupehenol
Acetic acid (4aS,6aS,12S,12aR,12bS)-9-acetoxy-4,4,6a,12,12b-pentamethyl-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H-benzo[a]xanthen-10-yl ester

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

AIDS048873 [DBID]
AIDS-048873 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 495.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 210.2±28.8 °C
Index of Refraction: 1.515
Molar Refractivity: 119.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 6.94
ACD/BCF (pH 5.5): 111522.21
ACD/KOC (pH 5.5): 142718.41
ACD/LogD (pH 7.4): 6.94
ACD/BCF (pH 7.4): 111522.21
ACD/KOC (pH 7.4): 142718.41
Polar Surface Area: 62 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 394.4±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) =  7.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-008  (Modified Grain method)
    Subcooled liquid VP: 5.05E-007 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):  0.001719
       log Kow used: 7.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015083 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.183E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.11  (KowWin est)
  Log Kaw used:  -5.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5267
   Biowin2 (Non-Linear Model)     :   0.9392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7632  (months      )
   Biowin4 (Primary Survey Model) :   3.2356  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6558
   Biowin6 (MITI Non-Linear Model):   0.2948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9953
 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):  6.73E-005 Pa (5.05E-007 mm Hg)
  Log Koa (Koawin est  ): 12.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0446 
       Octanol/air (Koa) model:  0.337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.617 
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7743 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.699 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.009E+005
      Log Koc:  5.004 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.255E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.391  days   
  Kb Half-Life at pH 7:      63.907  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.658 (BCF = 4.552e+004)
       log Kow used: 7.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5272  hours   (219.7 days)
    Half-Life from Model Lake : 5.769E+004  hours   (2404 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.0432          5.49         1000       
   Water     1.49            1.44e+003    1000       
   Soil      32.6            2.88e+003    1000       
   Sediment  65.8            1.3e+004     0          
     Persistence Time: 4.81e+003 hr

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