ChemSpider 2D Image | (8xi,10xi,17beta)-17-Methyl-17-[(trimethylsilyl)oxy]estr-4-en-3-one | C22H36O2Si

(8ξ,10ξ,17β)-17-Methyl-17-[(trimethylsilyl)oxy]estr-4-en-3-one

  • Molecular FormulaC22H36O2Si
  • Average mass360.605 Da
  • Monoisotopic mass360.248444 Da
  • ChemSpider ID7996046

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(8ξ,10ξ,17β)-17-Methyl-17-[(trimethylsilyl)oxy]estr-4-en-3-on [German] [ACD/IUPAC Name]
(8ξ,10ξ,17β)-17-Methyl-17-[(trimethylsilyl)oxy]estr-4-en-3-one [ACD/IUPAC Name]
(8ξ,10ξ,17β)-17-Méthyl-17-[(triméthylsilyl)oxy]estr-4-én-3-one [French] [ACD/IUPAC Name]
Estr-4-en-3-one, 17-methyl-17-[(trimethylsilyl)oxy]-, (8ξ,10ξ,17β)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 429.4±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: 1.518
Molar Refractivity: 106.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4450.45
ACD/KOC (pH 5.5): 14227.25
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4450.45
ACD/KOC (pH 7.4): 14227.25
Polar Surface Area: 26 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 34.4±5.0 dyne/cm
Molar Volume: 349.8±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):  396.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-007  (Modified Grain method)
    Subcooled liquid VP: 9.88E-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):  0.06655
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2153 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 :   2.12E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.921E-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:  -3.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2148
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9555  (months      )
   Biowin4 (Primary Survey Model) :   2.9984  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1081
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4980
 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):  0.00132 Pa (9.88E-006 mm Hg)
  Log Koa (Koawin est  ): 8.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  0.000156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.076 
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.0123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.9754 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.211 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.625E+005
      Log Koc:  5.559 

 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 = 3.722 (BCF = 5275)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      54.38  hours   (2.266 days)
    Half-Life from Model Lake :      752.5  hours   (31.35 days)

 Removal In Wastewater Treatment:
    Total removal:              90.66  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.86  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0225          1.47         1000       
   Water     3.99            1.44e+003    1000       
   Soil      43.2            2.88e+003    1000       
   Sediment  52.8            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

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