ChemSpider 2D Image | Cinnamic acid, 3,5-dimethoxy-4-(trimethylsiloxy)-, trimethylsilyl ester | C17H28O5Si2

Cinnamic acid, 3,5-dimethoxy-4-(trimethylsiloxy)-, trimethylsilyl ester

  • Molecular FormulaC17H28O5Si2
  • Average mass368.572 Da
  • Monoisotopic mass368.147522 Da
  • ChemSpider ID4527840
  • Double-bond stereo - Double-bond stereo


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

(2E)-3-{3,5-Diméthoxy-4-[(triméthylsilyl)oxy]phényl}acrylate de triméthylsilyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-[3,5-dimethoxy-4-[(trimethylsilyl)oxy]phenyl]-, trimethylsilyl ester, (2E)- [ACD/Index Name]
2-Propenoic acid, 3-[3,5-dimethoxy-4-[(trimethylsilyl)oxy]phenyl]-, trimethylsilyl ester, (E)-
Cinnamic acid, 3,5-dimethoxy-4-(trimethylsiloxy)-, trimethylsilyl ester
Trimethylsilyl (2E)-3-(3,5-dimethoxy-4-[(trimethylsilyl)oxy]phenyl)-2-propenoate
Trimethylsilyl (2E)-3-{3,5-dimethoxy-4-[(trimethylsilyl)oxy]phenyl}acrylate [ACD/IUPAC Name]
Trimethylsilyl-(2E)-3-{3,5-dimethoxy-4-[(trimethylsilyl)oxy]phenyl}acrylat [German] [ACD/IUPAC Name]
Cinnamic acid, 4-hydroxy-3,5-dimethoxy, bis-TMS
Sinapic acid, bis-TMS
Sinapic acid, bis-TMS, (E)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography
    • Retention Index (Kovats):

      2052 (estimated with error: 89) NIST Spectra mainlib_115302, mainlib_374255, replib_250061, replib_16395
    • Retention Index (Normal Alkane):

      2221 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.83 m; Column type: Packed; Heat rate: 10 K/min; Start T: 150 C; End T: 200 C; CAS no: 27750807; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W-HP (80-100 mesh); Data type: Normal alkane RI; Authors: Andersen, R.A.; Kasperbauer, M.J.; Vaughn, T.H.; Burton, H.R., Effects of plant growth and air curing on amounts of trans-coniferyl and trans-Sinapyl alcohols in midveins of burley tobacco, J. Agric. Food Chem., 29, 1981, 841-845.) NIST Spectra nist ri
      2228.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.35 mm; Column length: 30 m; Column type: Capillary; Description: 80 0C (1 min) ^ 5 0C/min -> 120 0C ^ 10 0C/min -> 240 0C ^ 20 0C/min -> 280 0C (5 min); CAS no: 27750807; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zuo, Y.; Wang, C.; Zhan, J., Separation, characterization, and quantitation of benzoic and phenolic antioxidants in American cranberry fruit by GC-MS, J. Agric. Food Chem., 50, 2002, 3789-3794.) NIST Spectra nist ri
    • Retention Index (Linear):

      2221 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 80 C; End T: 240 C; CAS no: 27750807; Active phase: OV-1; Carrier gas: N2; Substrate: Supelcoport; Data type: Linear RI; Authors: Mattsson, M.; Petersson, G., Reference GLC Data for the Analysis of Phenolic Compounds as Trimethylsilyl Derivatives, J. Chromatogr. Sci., 15, 1977, 546-554.) NIST Spectra nist ri
      2261 (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: 60 C; End T: 270 C; CAS no: 27750807; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri
      2249 (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: 320 C; CAS no: 27750807; Active phase: PE-5ms; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Jaroszynska, J.; Ligor, T., The identification of phenolic compounds by a gas chromatographic method on three capillary columns with the same non-polar stationary phase, Anal. Chim. Acta., 539, 2005, 11-15.) NIST Spectra nist ri
      2257 (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: 320 C; CAS no: 27750807; Active phase: PE-5ht; Carrier gas: He; Phase thickness: 0.1 um; Data type: Linear RI; Authors: Jaroszynska, J.; Ligor, T., The identification of phenolic compounds by a gas chromatographic method on three capillary columns with the same non-polar stationary phase, Anal. Chim. Acta., 539, 2005, 11-15.) NIST Spectra nist ri
      2260 (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: 320 C; CAS no: 27750807; Active phase: PE-5ht; Carrier gas: He; Phase thickness: 0.1 um; Data type: Linear RI; Authors: Jaroszynska, J.; Ligor, T., The identification of phenolic compounds by a gas chromatographic method on three capillary columns with the same non-polar stationary phase, Anal. Chim. Acta., 539, 2005, 11-15.) NIST Spectra nist ri
      2267 (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: 320 C; CAS no: 27750807; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Jaroszynska, J.; Ligor, T., The identification of phenolic compounds by a gas chromatographic method on three capillary columns with the same non-polar stationary phase, Anal. Chim. Acta., 539, 2005, 11-15., 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: 320 C; CAS no: 27750807; Active phase: PE-5ht; Carrier gas: He; Phase thickness: 0.1 um; Data type: Linear RI; Authors: Jaroszynska, J.; Ligor, T., The identification of phenolic compounds by a gas chromatographic method on three capillary columns with the same non-polar stationary phase, Anal. Chim. Acta., 539, 2005, 11-15.) NIST Spectra nist ri
      2272 (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: 320 C; CAS no: 27750807; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Jaroszynska, J.; Ligor, T., The identification of phenolic compounds by a gas chromatographic method on three capillary columns with the same non-polar stationary phase, Anal. Chim. Acta., 539, 2005, 11-15.) NIST Spectra nist ri
      2275 (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: 240 C; CAS no: 27750807; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Jaroszynska, J., Isolation of free phenolic compounds from arboreal leaves by use of the Florisil/C18 system, Anal. Bioanal. Chem., 377, 2003, 702-708., 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: 320 C; CAS no: 27750807; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Jaroszynska, J.; Ligor, T., The identification of phenolic compounds by a gas chromatographic method on three capillary columns with the same non-polar stationary phase, Anal. Chim. Acta., 539, 2005, 11-15.) NIST Spectra nist ri
      2242.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; Heat rate: 40 K/min; Start T: 70 C; End T: 320 C; End time: 2 min; Start time: 2 min; CAS no: 27750807; Active phase: DB-5MS; Phase thickness: 0.18 um; Data type: Linear RI; Authors: Jonsson, P.; Johansson, A.I.; Gullberg, J.; Trygg, J.; Jiye, A.; Grung, B.; Marklund, S.; Sjostrom, M.; Antti, H.; Moritz, T., High-throughput data analysis for detecting and identifying differences between samples in GC/MS-based metabolomic analyses, Anal. Chem., 77, 2005, 5635-5642.) NIST Spectra nist ri
      2259 (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: 240 C; CAS no: 27750807; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Jaroszynska, J., Isolation of free phenolic compounds from arboreal leaves by use of the Florisil/C18 system, Anal. Bioanal. Chem., 377, 2003, 702-708., 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: 7 K/min; Start T: 50 C; End T: 240 C; CAS no: 27750807; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Jaroszynska, J., Isolation of free phenolic compounds from arboreal leaves by use of the Florisil/C18 system, Anal. Bioanal. Chem., 377, 2003, 702-708.) NIST Spectra nist ri
      2273 (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: 7 K/min; Start T: 50 C; End T: 240 C; CAS no: 27750807; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Jaroszynska, J., Isolation of free phenolic compounds from arboreal leaves by use of the Florisil/C18 system, Anal. Bioanal. Chem., 377, 2003, 702-708.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 400.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 163.0±24.3 °C
Index of Refraction: 1.493
Molar Refractivity: 104.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.21
ACD/KOC (pH 5.5): 196.27
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.21
ACD/KOC (pH 7.4): 196.27
Polar Surface Area: 54 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 359.9±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-006  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  0.0268
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.447E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -4.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8359
   Biowin2 (Non-Linear Model)     :   0.9065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2684  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0382
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2176
 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):  0.00433 Pa (3.25E-005 mm Hg)
  Log Koa (Koawin est  ): 11.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000692 
       Octanol/air (Koa) model:  0.0281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0244 
       Mackay model           :  0.0525 
       Octanol/air (Koa) model:  0.692 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.1648 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 217.8248 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.597 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.589 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0384 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9086
      Log Koc:  3.958 

 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 = 4.035 (BCF = 1.083e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3724  hours   (155.2 days)
    Half-Life from Model Lake : 4.079E+004  hours   (1699 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.0205          1.14         1000       
   Water     3.52            900          1000       
   Soil      33.7            1.8e+003     1000       
   Sediment  62.7            8.1e+003     0          
     Persistence Time: 2.6e+003 hr




                    

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