ChemSpider 2D Image | 3-[(Trimethylsilyl)oxy]androst-5-en-16-one | C22H36O2Si

3-[(Trimethylsilyl)oxy]androst-5-en-16-one

  • Molecular FormulaC22H36O2Si
  • Average mass360.605 Da
  • Monoisotopic mass360.248444 Da
  • ChemSpider ID506240

More details:

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

3-[(Trimethylsilyl)oxy]androst-5-en-16-on [German] [ACD/IUPAC Name]
3-[(Trimethylsilyl)oxy]androst-5-en-16-one [ACD/IUPAC Name]
3-[(Triméthylsilyl)oxy]androst-5-én-16-one [French] [ACD/IUPAC Name]
Androst-5-en-16-one, 3-[(trimethylsilyl)oxy]- [ACD/Index Name]
Androst-5-en-16-one, 3-[(trimethylsilyl)oxy]-, (3β)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 422.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 173.7±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: 5.78
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8338.17
ACD/KOC (pH 5.5): 22299.38
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 8338.17
ACD/KOC (pH 7.4): 22299.38
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) =  5.45

 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):  0.1174
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.223E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -2.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.239
      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  ): 8.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  4.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.076 
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.00339 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.1857 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.994 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    :  3.525E+005
      Log Koc:  5.547 

 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 = 3.500 (BCF = 3162)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      29.87  hours   (1.245 days)
    Half-Life from Model Lake :      485.1  hours   (20.21 days)

 Removal In Wastewater Treatment:
    Total removal:              87.66  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.77  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0259          1.3          1000       
   Water     5.39            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  41.9            1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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