ChemSpider 2D Image | Trimethylsilyl tridecanoate | C16H34O2Si

Trimethylsilyl tridecanoate

  • Molecular FormulaC16H34O2Si
  • Average mass286.526 Da
  • Monoisotopic mass286.232819 Da
  • ChemSpider ID453001

More details:






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

n-Tridecanoic acid, trimethylsilyl ester
Tridécanoate de triméthylsilyle [French] [ACD/IUPAC Name]
Tridecanoic acid, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl tridecanoate [ACD/IUPAC Name]
Trimethylsilyl-tridecanoat [German] [ACD/IUPAC Name]
TRIDECANOIC ACID TRIMETHYLSILYL ESTER
Tridecanoic acid, TMS
  • Gas Chromatography
    • Retention Index (Kovats):

      1689 (estimated with error: 89) NIST Spectra mainlib_352607, replib_217008
    • Retention Index (Normal Alkane):

      1755 (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: 169597142; 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
    • Retention Index (Linear):

      1741 (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: 169597142; 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
      1748 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 169597142; 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.) NIST Spectra nist ri
      1749 (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: 169597142; 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: Packed; CAS no: 169597142; 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
      1745.9 (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: 169597142; 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., 2008.) 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: 316.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 120.7±14.8 °C
Index of Refraction: 1.435
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.08
ACD/LogD (pH 5.5): 7.17
ACD/BCF (pH 5.5): 165405.97
ACD/KOC (pH 5.5): 189241.20
ACD/LogD (pH 7.4): 7.17
ACD/BCF (pH 7.4): 165405.97
ACD/KOC (pH 7.4): 189241.20
Polar Surface Area: 26 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 331.9±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) =  7.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000555  (Modified Grain method)
    Subcooled liquid VP: 0.00111 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):  0.005244
       log Kow used: 7.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12298 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 :   7.43E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.990E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.55  (KowWin est)
  Log Kaw used:  0.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7196
   Biowin2 (Non-Linear Model)     :   0.6865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8643  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4049
   Biowin6 (MITI Non-Linear Model):   0.2801
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4860
 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):  0.148 Pa (0.00111 mm Hg)
  Log Koa (Koawin est  ): 7.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-005 
       Octanol/air (Koa) model:  2.86E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000732 
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.000229 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8385 E-12 cm3/molecule-sec
      Half-Life =     0.721 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.53E+004
      Log Koc:  4.185 

 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 = 2.557 (BCF = 360.4)
       log Kow used: 7.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.0743 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.741  hours
    Half-Life from Model Lake :      160.9  hours   (6.705 days)

 Removal In Wastewater Treatment:
    Total removal:              94.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.95  percent
    Total to Air:                1.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.554           17.3         1000       
   Water     3.85            360          1000       
   Soil      28.4            720          1000       
   Sediment  67.2            3.24e+003    0          
     Persistence Time: 1.22e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement