Stearoxytrimethylsilane C21H44O2Si structure

C21H44O2Si structure
Molecular Formula C21H44O2Si
Average mass 356.658 Da
Density 0.9±0.1 g/cm3
Boiling Point 394.1±11.0 °C at 760 mmHg
Flash Point 159.7±14.8 °C
Molar Refractivity 109.8±0.3 cm3
Polarizability 43.5±0.5 10-24cm3
Surface Tension 27.8±3.0 dyne/cm
Molar Volume 414.4±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      2186 (estimated with error: 89) NIST Spectra mainlib_333710, replib_79028, replib_71613, replib_124046, replib_368608
    • Retention Index (Normal Alkane):

      2239.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 150 C; End T: 350 C; CAS no: 18748919; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Harvey, D.J., Lipids from the guinea pig harderian gland: use of picolinyl and other pyridine-containing derivatives to investigate the structures of novel branched-chain fatty acids and glycerol ethers, Biol. Mass Spectrom., 20, 1991, 61-69.) NIST Spectra nist ri
      2239.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 250 C; End time: 5 min; CAS no: 18748919; Active phase: SE-33; Carrier gas: He; Data type: Normal alkane RI; Authors: Daolio, S.; Bonsembiante, M.; Bittante, G.; Ramanzin, M.; Rinaldo, P., Ruminal organic acid analysis by gas chromatography/mass spectrometry, J. Agric. Food Chem., 37(4), 1989, 970-974.) NIST Spectra nist ri
      2250 (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: 18748919; 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: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 280 C; End time: 3 min; Start time: 3 min; CAS no: 18748919; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, B.Y.; Yanamandra, K.; Thurmon, T.F., Quantitative estimation of organic analytes with a capillary column, Am. Clin. Lab., , 2002, 30-34.) NIST Spectra nist ri
      2255 (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: 18748919; 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: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; CAS no: 18748919; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Isidorov, V.A.; Kotowska, U.; Vinogorova, V.T., GC Identification of organic compounds based on partition coefficients of their TMS derivatives in a hexane-acetonitrile system and retention indices, Anal. Sci., 21(12), 2005, 1483-1489.) NIST Spectra nist ri
      2252 (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: 50 C; End T: 300 C; CAS no: 18748919; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Isidorov, V.A.; Olchowik, E.; Vinogorova, V.T., Simplified extraction procedure and gas chromatographic determination of acid compounds in plant material, Chemia Analityczna, 52(3), 2007, 423-433.) NIST Spectra nist ri
      2239 (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: 50 C; End T: 300 C; CAS no: 18748919; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Isidorov, V.A.; Kotowska, U.; Vinogorova, V.T., GC Identification of organic compounds based on partition coefficients of their TMS derivatives in a hexane-acetonitrile system and retention indices, Anal. Sci., 21(12), 2005, 1483-1489.) NIST Spectra nist ri
      2239.6 (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: 18748919; 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
      2244.1 (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: 18748919; 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):

      2236.43 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 35 C; End T: 320 C; End time: 10 min; CAS no: 18748919; Active phase: Ultra-1; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Richmond, R.; Pombo-Villar, E., Short communication. Gas chromatography-mass spectrometry coupled with pseudo-Sadtler retention indices, for the identification of components in the essential oil of Curcuma longa L., J. Chromatogr. A, 760, 1997, 303-308.) NIST Spectra nist ri
      2240 (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: 18748919; 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
      2238 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 290 C; CAS no: 18748919; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Hoffmann, G.; Aramaki, S.; Blum-Hoffmann, E.; Nyhan, W.L.; Sweetman, L., Quantitative analysis for organic acids in biological samples: batch isolation followed by gas chromatographic-mass spectrometric analysis, Clin. Chem., 35(4), 1989, 587-595., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 280 C; End time: 5 min; Start time: 0.5 min; CAS no: 18748919; Active phase: CP Sil 5 CB; Carrier gas: N2; Data type: Linear RI; Authors: Wurth, C.; Kumps, A.; Mardens, Y., Urinary organic acids: Retention indices on two capillary gas chromatography columns, J. Chromatogr., 491, 1989, 186-192.) NIST Spectra nist ri
      2242 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 10 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 270 C; CAS no: 18748919; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Lefevere, M.F.; Verhaeghe, B.J.; Declerck, D.H.; Van Bocxlaer, J.F.; De Leenheer, A.P.; De Sagher, R.M., Metabolic Profiling of Urinary Organic Acids by Single and Multicolumn Capillary Gas Chromatography, J. Chromatogr. Sci., 27, 1989, 23-29.) NIST Spectra nist ri
      2239 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 28 K/min; Start T: 70 C; End T: 290 C; Start time: .5 min; CAS no: 18748919; Active phase: OV-1; Carrier gas: N2; Substrate: 100-120 mesh; Data type: Linear RI; Authors: Tanaka, K.; Hine, D.G.; West-Dull, A.; Lynn, T.B., Gas-chromatographic method of analysis for urinary organic acids. I. Retention indices of 155 metabolically important compounds, Clin. Chem., 26(13), 1980, 1839-1846., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 18748919; Active phase: DB-1; Carrier gas: He; Data type: Linear RI; Authors: Tsai, M.Y.; Oliphant, C.; Josephson, M.W., Identification of Metabolites Diagnostic for Organic Acidurias by Simultaneous Dual-Column Capillary Gas Chromatography, J. Chromatogr., 341, 1985, 1-10., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; CAS no: 18748919; Active phase: OV-101; Data type: Linear RI; Authors: Tanaka, K.; Hine, D.G., Compilation of Gas Chromatographic Retention Indices of 163 Metabolically Important Organic Acids, and Their Use in Detection of Patients with Organic Acidurias, J. Chromatogr., 239, 1982, 301-322.) NIST Spectra nist ri
      2234.1 (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: 18748919; 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
      2248 (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: 50 C; End T: 250 C; CAS no: 18748919; Active phase: PE-5; Carrier gas: He; Data type: Linear RI; Authors: Isidorov, V.A.; Vinogorova, V.T., GC-MS analysis of compounds extracted from buds of Populus balsamifera and Populus nigra, Z. Naturforsch. C:, 58, 2003, 355-360.) NIST Spectra nist ri
      2207 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 290 C; End time: 15 min; Start time: 5 min; CAS no: 18748919; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Antoshechkin, A.G.; Golovkin, A.B.; Maximova, L.A.; Bakharev, V.A., Screening of amniotic fluid metabolites by gas chromatography-mass spectrometry, J. Chromatogr., 489, 1989, 353-358.) NIST Spectra nist ri
      2243 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 270 C; CAS no: 18748919; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Lefevere, M.F.; Verhaeghe, B.J.; Declerck, D.H.; Van Bocxlaer, J.F.; De Leenheer, A.P.; De Sagher, R.M., Metabolic Profiling of Urinary Organic Acids by Single and Multicolumn Capillary Gas Chromatography, J. Chromatogr. Sci., 27, 1989, 23-29.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 394.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 159.7±14.8 °C
Index of Refraction: 1.443
Molar Refractivity: 109.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.74
ACD/LogD (pH 5.5): 9.33
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2836137.75
ACD/LogD (pH 7.4): 9.33
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2836137.75
Polar Surface Area: 26 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 414.4±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) = 10.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 371.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): 103.49 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.78E-006 (Modified Grain method)
 Subcooled liquid VP: 3.96E-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): 1.611e-005
 log Kow used: 10.01 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.00031611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.06E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.975E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 10.01 (KowWin est)
 Log Kaw used: 1.097 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.913
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6862
 Biowin2 (Non-Linear Model) : 0.4471
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7093 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6022 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4433
 Biowin6 (MITI Non-Linear Model): 0.3055
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6159
 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): 0.00528 Pa (3.96E-005 mm Hg)
 Log Koa (Koawin est ): 8.913
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000568 
 Octanol/air (Koa) model: 0.000201 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0201 
 Mackay model : 0.0435 
 Octanol/air (Koa) model: 0.0158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.9037 E-12 cm3/molecule-sec
 Half-Life = 0.488 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.860 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0318 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.266E+005
 Log Koc: 5.514 

 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 = 0.693 (BCF = 4.929)
 log Kow used: 10.01 (estimated)

 Volatilization from Water:
 Henry LC: 0.306 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.931 hours
 Half-Life from Model Lake : 179.4 hours (7.476 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.24 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.154 11.7 1000 
 Water 1.9 900 1000 
 Soil 28.1 1.8e+003 1000 
 Sediment 69.9 8.1e+003 0 
 Persistence Time: 3.11e+003 hr




 

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