ChemSpider 2D Image | Stearoxytrimethylsilane | C21H46OSi

Stearoxytrimethylsilane

  • Molecular FormulaC21H46OSi
  • Average mass342.675 Da
  • Monoisotopic mass342.331787 Da
  • ChemSpider ID79192

More details:






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

18748-98-6 [RN]
1-Trimethylsilyloxyoctadecane
242-554-8 [EINECS]
Silane, trimethyl(octadecyloxy)- [ACD/Index Name]
Stearoxytrimethylsilane
Trimethyl(octadecyloxy)silan [German] [ACD/IUPAC Name]
Trimethyl(octadecyloxy)silane [ACD/IUPAC Name]
Triméthyl(octadécyloxy)silane [French] [ACD/IUPAC Name]
(Octadecyloxy)trimethylsilane
1-(Trimethylsilyloxy)octadecane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9862TW94B2 [DBID]
UNII:9862TW94B2 [DBID]
UNII-9862TW94B2 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2095 (estimated with error: 89) NIST Spectra mainlib_351875, replib_216804
      2128 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 18748986; Active phase: SE-30; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 3, 1970, 180-195.) NIST Spectra nist ri
      2135 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 18748986; Active phase: Carbowax 20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 3, 1970, 180-195.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2165 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 300 C; End time: 30 min; CAS no: 18748986; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Isidorov, V.A.; Lech, P.; Zolciak, A.; Rusak, N.; Szczepaniak, L., Gas Chromatographic - nass spectrometric investigation of metabolites from the needles and roots of pine seedlings at early stages of pathogenic fungi Armillaria ostoyae attack, Trees, 22, 2008, 531-542., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 18748986; Active phase: SE-30; Data type: Normal alkane RI; Authors: Poole, C.F.; Zlatkis, A., Trialkylsilyl Ether Derivatives (Other Than TMS) for Gas Chromatography and Mass Spectrometry, J. Chromatogr. Sci., 17, 1979, 115-123.) NIST Spectra nist ri
      2146.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 295 C; End time: 8 min; CAS no: 18748986; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Osete-Cortina, L.; Domenech-Carbo, M.T., Analytical characterization of diterpenoid resins present in pictorial varnishes using pyrolysis-gas chromatography-mass spectrometry with on line trimethylsilylation, J. Chromatogr. A, 1065, 2005, 265-278.) NIST Spectra nist ri
    • Retention Index (Linear):

      2159 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 250 C; Start time: 4 min; CAS no: 18748986; Active phase: DB-1; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., A method for tentative identificatoin of unknown gas chromatographic peaks by retention index, J. Radioanal. Nucl. Chem., 160(2), 1992, 449-460., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 18748986; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Maltby, D., Prediction of retention indexes. III. Silylated derivatives of polar compounds, J. Chromatogr., 586, 1991, 113-129.) NIST Spectra nist ri
      2160 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 130 C; End T: 280 C; CAS no: 18748986; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Harvey, D.J., Identification of long-chain fatty acids and alcohols from human cerumen by the use of picolinyl and nicotinate esters, Biomed. Environ. Mass Spectrom., 18, 1989, 719-723.) NIST Spectra nist ri
      2149.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 18748986; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zheng, Y.; White, E., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      2145.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 18748986; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      2178 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 230 C; End T: 300 C; Start time: 6 min; CAS no: 18748986; Active phase: OV-5; Carrier gas: He; Phase thickness: 0.23 um; Data type: Linear RI; Authors: Garcia, M.D.; Saenz, M.T.; Ahumada, M.D.; Cert, A., Isolation of three triterpenes and several aliphatic alcohols from Crataegus monogyna Jacq., J. Chromatogr. A, 767, 1997, 340-342.) NIST Spectra nist ri
      2144 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; CAS no: 18748986; Active phase: Carbowax 20M; Data type: Linear RI; Authors: Peng, C.T., A method for tentative identificatoin of unknown gas chromatographic peaks by retention index, J. Radioanal. Nucl. Chem., 160(2), 1992, 449-460., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; Start time: 4 min; CAS no: 18748986; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Maltby, D., Prediction of retention indexes. III. Silylated derivatives of polar compounds, J. Chromatogr., 586, 1991, 113-129.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 387.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 197.9±8.5 °C
Index of Refraction: 1.439
Molar Refractivity: 109.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 10.65
ACD/LogD (pH 5.5): 9.95
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6155073.00
ACD/LogD (pH 7.4): 9.95
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 6155073.00
Polar Surface Area: 9 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 417.3±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) =  10.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-005  (Modified Grain method)
    Subcooled liquid VP: 8.61E-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):  1.36e-005
       log Kow used: 10.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00044086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.863E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.19  (KowWin est)
  Log Kaw used:  1.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6928
   Biowin2 (Non-Linear Model)     :   0.4966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7402  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5344
   Biowin6 (MITI Non-Linear Model):   0.5030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6419
 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):  0.0115 Pa (8.61E-005 mm Hg)
  Log Koa (Koawin est  ): 8.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000261 
       Octanol/air (Koa) model:  4.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00935 
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  0.0037 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5762 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.196E+006
      Log Koc:  6.505 

 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: 10.19 (estimated)

 Volatilization from Water:
    Henry LC:  2 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.89  hours
    Half-Life from Model Lake :      175.8  hours   (7.326 days)

 Removal In Wastewater Treatment:
    Total removal:              94.05  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.109           7.88         1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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