ChemSpider 2D Image | (3alpha,5beta,8alpha,10alpha)-3-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}podocarp-9(11)-en-12-one | C23H40O2Si

(3α,5β,8α,10α)-3-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}podocarp-9(11)-en-12-one

  • Molecular FormulaC23H40O2Si
  • Average mass376.648 Da
  • Monoisotopic mass376.279755 Da
  • ChemSpider ID8842628

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3α,5β,8α,10α)-3-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}podocarp-9(11)-en-12-on [German] [ACD/IUPAC Name]
(3α,5β,8α,10α)-3-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}podocarp-9(11)-en-12-one [ACD/IUPAC Name]
(3α,5β,8α,10α)-3-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}podocarp-9(11)-én-12-one [French] [ACD/IUPAC Name]
3(2H)-Phenanthrenone, 7-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1,4b,5,6,7,8,8a,9,10,10a-decahydro-4b,8,8-trimethyl-, (4bR,7R,8aS,10aR)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 429.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 177.4±24.3 °C
Index of Refraction: 1.498
Molar Refractivity: 112.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 6.52
ACD/BCF (pH 5.5): 52761.74
ACD/KOC (pH 5.5): 83525.34
ACD/LogD (pH 7.4): 6.52
ACD/BCF (pH 7.4): 52761.74
ACD/KOC (pH 7.4): 83525.34
Polar Surface Area: 26 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 32.1±5.0 dyne/cm
Molar Volume: 384.5±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) =  6.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-007  (Modified Grain method)
    Subcooled liquid VP: 1.1E-005 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):  0.004546
       log Kow used: 6.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.010E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.99  (KowWin est)
  Log Kaw used:  -2.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0233
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7080  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8218  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0773
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8703
 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):  0.00147 Pa (1.1E-005 mm Hg)
  Log Koa (Koawin est  ): 9.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  0.00092 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0688 
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  0.0686 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.9558 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.117 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.404E+005
      Log Koc:  5.644 

 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 = 4.685 (BCF = 4.839e+004)
       log Kow used: 6.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.79  hours
    Half-Life from Model Lake :      378.6  hours   (15.78 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00938         2.04         1000       
   Water     0.845           4.32e+003    1000       
   Soil      40.6            8.64e+003    1000       
   Sediment  58.5            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

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