ChemSpider 2D Image | Trimethylsilyl icosanoate  | C23H48O2Si

Trimethylsilyl icosanoate

  • Molecular FormulaC23H48O2Si
  • Average mass384.711 Da
  • Monoisotopic mass384.342346 Da
  • ChemSpider ID455036

More details:






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

Eicosanoic acid, trimethylsilyl ester [ACD/Index Name]
Icosanoate de triméthylsilyle [French] [ACD/IUPAC Name]
Trimethylsilyl icosanoate [ACD/IUPAC Name]
Trimethylsilyl-icosanoat [German] [ACD/IUPAC Name]
55530-70-6 [RN]
Arachidic acid, trimethylsilyl ester
EICOSANOIC ACID TRIMETHYLSILYL ESTER
Eicosanoic acid, TMS ester
  • Gas Chromatography
    • Retention Index (Kovats):

      2385 (estimated with error: 89) NIST Spectra mainlib_30915, replib_160953
    • Retention Index (Normal Alkane):

      2432.1 (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: 55530706; 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
      2447 (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: 55530706; 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
      2451 (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: 55530706; 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: 55530706; 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
      2434.3 (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: 55530706; 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
      2435.7 (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: 55530706; 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):

      2416.85 (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: 55530706; 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
      2437 (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: 55530706; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 422.6±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 174.0±15.7 °C
Index of Refraction: 1.445
Molar Refractivity: 119.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 10.80
ACD/LogD (pH 5.5): 10.11
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 7512168.50
ACD/LogD (pH 7.4): 10.11
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 7512168.50
Polar Surface Area: 26 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 447.4±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) =  10.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-006  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  1.574e-006
       log Kow used: 10.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8753e-005 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 :   5.40E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.859E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.99  (KowWin est)
  Log Kaw used:  1.344  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6728
   Biowin2 (Non-Linear Model)     :   0.3519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6473  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4587
   Biowin6 (MITI Non-Linear Model):   0.3160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6679
 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):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 9.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.00109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.08 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7298 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.111E+006
      Log Koc:  6.046 

 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: 10.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.54 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.004  hours
    Half-Life from Model Lake :      186.3  hours   (7.763 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.135           10.4         1000       
   Water     1.89            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.13e+003 hr




                    

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