ChemSpider 2D Image | Trimethylsilyl heptadecanoate | C20H42O2Si

Trimethylsilyl heptadecanoate

  • Molecular FormulaC20H42O2Si
  • Average mass342.632 Da
  • Monoisotopic mass342.295410 Da
  • ChemSpider ID455024

More details:

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

Heptadécanoate de triméthylsilyle [French] [ACD/IUPAC Name]
Heptadecanoic acid, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl heptadecanoate [ACD/IUPAC Name]
Trimethylsilyl-heptadecanoat [German] [ACD/IUPAC Name]
55517-58-3 [RN]
HEPTADECANOIC ACID TRIMETHYLSILYL ESTER
Heptadecanoic acid, TMS
Heptadecanoic acid, TMS ester
Margarate, TMS
Margaric acid, trimethylsilyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      2087 (estimated with error: 89) NIST Spectra mainlib_79015, replib_24201

    • Retention Index (Normal Alkane):

      2136.2 (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: 55517583; 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
      2149 (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: 55517583; 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.) NIST Spectra nist ri
      2152 (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: 55517583; 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.) NIST Spectra nist ri
      2153 (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: 55517583; 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
      2136 (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: 55517583; 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):

      2140 (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: 55517583; 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
      2148 (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: 10 K/min; Start T: 100 C; End T: 300 C; End time: 15 min; Start time: 1 min; CAS no: 55517583; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ohie, T.; Fu, X.; Iga, M.; Kimura, M.; Yamaguchi, S., Gas chromatography-mass spectrometry with tert .-butyldimethylsilyl derivatization: use of the simplified sample preparations and the automated data system to screen for organic acidemias, J. Chromatogr. B, 746, 2000, 63-73.) NIST Spectra nist ri
      2103 (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: 55517583; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 379.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 152.3±14.8 °C
Index of Refraction: 1.442
Molar Refractivity: 105.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 9.20
ACD/LogD (pH 5.5): 8.94
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1735750.00
ACD/LogD (pH 7.4): 8.94
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1735750.00
Polar Surface Area: 26 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 397.9±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) =  9.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-005  (Modified Grain method)
    Subcooled liquid VP: 7.5E-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):  5.144e-005
       log Kow used: 9.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010458 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 :   2.31E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.402E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.51  (KowWin est)
  Log Kaw used:  0.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6929
   Biowin2 (Non-Linear Model)     :   0.4967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7403  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6225  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4357
   Biowin6 (MITI Non-Linear Model):   0.3003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5899
 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):  0.01 Pa (7.5E-005 mm Hg)
  Log Koa (Koawin est  ): 8.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0003 
       Octanol/air (Koa) model:  8.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0234 
       Octanol/air (Koa) model:  0.00669 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4907 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.264 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.771E+005
      Log Koc:  5.248 

 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: 9.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.231 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.894  hours
    Half-Life from Model Lake :      175.9  hours   (7.328 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.164           12.5         1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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