ChemSpider 2D Image | Cinnamic acid, .alpha.,p-bis(trimethylsiloxy)-, trimethylsilyl ester | C18H32O4Si3

Cinnamic acid, α,p-bis(trimethylsiloxy)-, trimethylsilyl ester

  • Molecular FormulaC18H32O4Si3
  • Average mass396.701 Da
  • Monoisotopic mass396.160828 Da
  • ChemSpider ID4509738

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-[(Triméthylsilyl)oxy]-3-{4-[(triméthylsilyl)oxy]phényl}acrylate de triméthylsilyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-[(trimethylsilyl)oxy]-3-[4-[(trimethylsilyl)oxy]phenyl]-, trimethylsilyl ester, (2Z)- [ACD/Index Name]
Cinnamic acid, α,p-bis(trimethylsiloxy)-, trimethylsilyl ester
Trimethylsilyl (2Z)-2-[(trimethylsilyl)oxy]-3-{4-[(trimethylsilyl)oxy]phenyl}acrylate [ACD/IUPAC Name]
Trimethylsilyl-(2Z)-2-[(trimethylsilyl)oxy]-3-{4-[(trimethylsilyl)oxy]phenyl}acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-[(trimethylsilyl)oxy]-3-[4-[(trimethylsilyl)oxy]phenyl]-, trimethylsilyl ester
4-Hydroxyphenylpyruvic acid, (3TMS)
Phenylpyruvic acid, 4-hydroxy, tris-TMS
Pyruvic acid, (p-trimethylsiloxy)phenyl-, trimethylsilyl ester
Trimethylsilyl 2-[(trimethylsilyl)oxy]-3-(4-[(trimethylsilyl)oxy]phenyl)-2-propenoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1935 (estimated with error: 89) NIST Spectra mainlib_16928, replib_332841, replib_79050, replib_332321

    • Retention Index (Normal Alkane):

      2068.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.1 m; Column type: Packed; Heat rate: 6 K/min; Start T: 120 C; End T: 265 C; CAS no: 27750749; Active phase: OV-1; Data type: Normal alkane RI; Authors: Albro, P.W.; Fishbein, L., Determination of Metabolites of Tyrosine and of Tryptophan and Related Compounds by Gas-Liquid Chromatography, J. Chromatogr., 55, 1971, 297-302.) NIST Spectra nist ri
      2076 (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: 4 K/min; Start T: 70 C; End T: 280 C; End time: 3 min; Start time: 3 min; CAS no: 27750749; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, B.Y.; Yanamandra, K.; Thurmon, T.F., Quantitative estimation of organic analytes with a capillary column, Am. Clin. Lab., , 2002, 30-34.) NIST Spectra nist ri

    • Retention Index (Linear):

      2061 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 10 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 270 C; CAS no: 27750749; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.17 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
      2059 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; CAS no: 27750749; 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
      2063 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 10 K/min; Start T: 100 C; End T: 325 C; CAS no: 27750749; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Linear RI; Authors: Butts, W.C., Two-Column Gas Chromatography of Trimethylsilyl Derivatives of Biochemically Significant Compounds, Anal. Biochemistry, 46, 1972, 187-199.) NIST Spectra nist ri
      2034.8 (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: 27750749; 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
      2067 (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: 27750749; 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, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 370.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 147.8±23.4 °C
Index of Refraction: 1.484
Molar Refractivity: 115.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 236.98
ACD/KOC (pH 5.5): 1743.49
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 236.98
ACD/KOC (pH 7.4): 1743.49
Polar Surface Area: 45 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 403.3±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) =  7.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-005  (Modified Grain method)
    Subcooled liquid VP: 6.26E-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):  0.003046
       log Kow used: 7.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.121 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 :   1.07E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.039E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.05  (KowWin est)
  Log Kaw used:  -1.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5587
   Biowin2 (Non-Linear Model)     :   0.0676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3225  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4253
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3353
 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):  0.00835 Pa (6.26E-005 mm Hg)
  Log Koa (Koawin est  ): 8.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000359 
       Octanol/air (Koa) model:  6.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0128 
       Mackay model           :  0.028 
       Octanol/air (Koa) model:  0.00501 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.9786 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.469 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.237E+005
      Log Koc:  5.350 

 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 = 4.738 (BCF = 5.473e+004)
       log Kow used: 7.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.00107 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.122  hours
    Half-Life from Model Lake :      201.1  hours   (8.378 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0585          3.59         1000       
   Water     2.1             900          1000       
   Soil      29.7            1.8e+003     1000       
   Sediment  68.2            8.1e+003     0          
     Persistence Time: 2.92e+003 hr

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