ChemSpider 2D Image | Trimethylsilyl (9Z,12Z)-9,12-octadecadienoate | C21H40O2Si

Trimethylsilyl (9Z,12Z)-9,12-octadecadienoate

  • Molecular FormulaC21H40O2Si
  • Average mass352.627 Da
  • Monoisotopic mass352.279755 Da
  • ChemSpider ID4509322
  • Double-bond stereo - Double-bond stereo


More details:






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

(9Z,12Z)-9,12-Octadécadiénoate de triméthylsilyle [French] [ACD/IUPAC Name]
9,12-Octadecadienoic acid, trimethylsilyl ester, (9Z,12Z)- [ACD/Index Name]
Trimethylsilyl (9Z,12Z)-9,12-octadecadienoate [ACD/IUPAC Name]
Trimethylsilyl-(9Z,12Z)-9,12-octadecadienoat [German] [ACD/IUPAC Name]
(Z,Z)-9,12-Octadecadienoic acid, TMS
9,12-Octadecadienoic acid (9Z,12Z)-, trimethylsilyl ester
9,12-Octadecadienoic acid (Z,Z)-, trimethylsilyl ester
CIS-9,CIS-12-OCTADECADIENOIC ACID TRIMETHYLSILYL ESTER
cis-9,cis-12-Octadecadienoic acid, trimethylsilyl ester
LINOLEIC ACID TRIMETHYLSILYL ESTER
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  • Gas Chromatography
    • Retention Index (Kovats):

      2202 (estimated with error: 89) NIST Spectra mainlib_79023, replib_24454, replib_333210, replib_153642
    • Retention Index (Normal Alkane):

      2201 (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: 56259075; 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
      2212 (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: 56259075; 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
      2214 (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: 56259075; 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
      2211.7 (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: 56259075; 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):

      2201.12 (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: 56259075; 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
      2201 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 56259075; 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
      2200 (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: 56259075; 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: 56259075; 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
      2208.5 (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: 56259075; 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
      2212 (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: 56259075; 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
      2214 (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: 56259075; 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: 402.2±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 163.7±18.4 °C
Index of Refraction: 1.460
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.70
ACD/LogD (pH 5.5): 7.83
ACD/BCF (pH 5.5): 528454.63
ACD/KOC (pH 5.5): 434610.44
ACD/LogD (pH 7.4): 7.83
ACD/BCF (pH 7.4): 528454.63
ACD/KOC (pH 7.4): 434610.44
Polar Surface Area: 26 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 401.6±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) =  9.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-006  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  3.97e-005
       log Kow used: 9.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015296 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 :   2.37E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.739E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.58  (KowWin est)
  Log Kaw used:  0.986  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6881
   Biowin2 (Non-Linear Model)     :   0.4613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7182  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2824
   Biowin6 (MITI Non-Linear Model):   0.0904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2179
 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):  0.00356 Pa (2.67E-005 mm Hg)
  Log Koa (Koawin est  ): 8.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000843 
       Octanol/air (Koa) model:  9.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0295 
       Mackay model           :  0.0632 
       Octanol/air (Koa) model:  0.00765 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.0440 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 143.2440 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.002 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.896 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0463 (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 = 0.500 (BCF = 3.162)
       log Kow used: 9.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.237 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.921  hours
    Half-Life from Model Lake :      178.4  hours   (7.434 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0106          0.692        1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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