ChemSpider 2D Image | 3-[(Trimethylsilyl)oxy]olean-12-ene | C33H58OSi

3-[(Trimethylsilyl)oxy]olean-12-ene

  • Molecular FormulaC33H58OSi
  • Average mass498.898 Da
  • Monoisotopic mass498.425690 Da
  • ChemSpider ID532718

More details:

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

3-[(Trimethylsilyl)oxy]olean-12-en [German] [ACD/IUPAC Name]
3-[(Triméthylsilyl)oxy]oléan-12-ène [French] [ACD/IUPAC Name]
3-[(Trimethylsilyl)oxy]olean-12-ene [ACD/IUPAC Name]
Olean-12-ene, 3-[(trimethylsilyl)oxy]- [ACD/Index Name]
Silane, trimethyl(olean-12-en-3β-yloxy)-
Silane, trimethyl[[(3β)-olean-12-en-3-yl]oxy]-
β-Amyrin trimethylsilyl ether
β-Amyrin, TMS

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

  • Gas Chromatography

    • Retention Index (Kovats):

      2943 (estimated with error: 174) NIST Spectra mainlib_374765, replib_49180

    • Retention Index (Normal Alkane):

      3320.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 100 0C (2 min) ^ 4 oC/min -> 260 0C ^ 3 0C/min -> 310 0C; CAS no: 1721671; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Dailey, O.D., Jr.; Severson, R.F.; Arrendale, R.F., Nonpolar lipids of Amaranthus palmeri S. Wats. 2. Unsaturated esters and free fatty acids, sterols, and triterpenols, J. Agric. Food Chem., 45, 1997, 3914-3920.) NIST Spectra nist ri

    • Retention Index (Linear):

      3348 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 1721671; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 502.8±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 269.8±20.0 °C
Index of Refraction: 1.515
Molar Refractivity: 154.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 13.39
ACD/LogD (pH 5.5): 12.25
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 12.25
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 9 Å2
Polarizability: 61.4±0.5 10-24cm3
Surface Tension: 33.9±5.0 dyne/cm
Molar Volume: 513.2±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) =  11.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-009  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  7.939e-008
       log Kow used: 11.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00014504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.506E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.67  (KowWin est)
  Log Kaw used:  1.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5936
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8239  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2073  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1087
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1604
 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):  3.43E-005 Pa (2.57E-007 mm Hg)
  Log Koa (Koawin est  ): 10.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0875 
       Octanol/air (Koa) model:  0.0027 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.76 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  0.178 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.6121 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.983 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): 0.817 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.17E+009
      Log Koc:  9.068 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.04 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.281  hours
    Half-Life from Model Lake :      212.2  hours   (8.84 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00538         1.29         1000       
   Water     0.742           4.32e+003    1000       
   Soil      39.9            8.64e+003    1000       
   Sediment  59.3            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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