ChemSpider 2D Image | Trimethylsilyl 2,3-bis[(trimethylsilyl)oxy]propanoate | C12H30O4Si3

Trimethylsilyl 2,3-bis[(trimethylsilyl)oxy]propanoate

  • Molecular FormulaC12H30O4Si3
  • Average mass322.621 Da
  • Monoisotopic mass322.145172 Da
  • ChemSpider ID454345

More details:






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

2,3-Bis[(triméthylsilyl)oxy]propanoate de triméthylsilyle [French] [ACD/IUPAC Name]
Propanoic acid, 2,3-bis[(trimethylsilyl)oxy]-, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl 2,3-bis[(trimethylsilyl)oxy]propanoate [ACD/IUPAC Name]
Trimethylsilyl-2,3-bis[(trimethylsilyl)oxy]propanoat [German] [ACD/IUPAC Name]
DL-2,3-BIS(TRIMETHYLSILYL)OXY-PROPIONIC ACID TRIMETHYLSILYL ESTER
Glyceric acid, (3TMS)
Glyceric acid, tris-TMS
Glyceric acid, tri-TMS
TRIMETHYLSILYL DL-2,3-BIS(TRIMETHYLSILOXY)PROPIONATE
  • Gas Chromatography
    • Retention Index (Kovats):

      1199 (estimated with error: 89) NIST Spectra mainlib_150744, replib_71911, replib_281724
      1340 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 160 C; CAS no: 38191876; Active phase: OV-1; Carrier gas: N2; Substrate: Chromosorb G (100-120 mesh); Data type: Kovats RI; Authors: Petersson, G., Retention Data in GLC Analysis; Carbohydrate-Related Hydroxy Carboxylic and Dicarboxylic Acids as Trimethylsilyl Derivatives, J. Chromatogr. Sci., 15, 1977, 245-255.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1344 (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: 38191876; 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: 4 K/min; Start T: 70 C; End T: 280 C; End time: 3 min; Start time: 3 min; CAS no: 38191876; 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
      1346 (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: 38191876; 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
      1347 (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: 38191876; 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
      1342 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 6 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 325 C; CAS no: 38191876; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Schultz, G.A.; Chamberlin, B.A.; Sweeley, C.C.; Watson, J.T.; Allison, J., Complex mixture analysis based on gas chromatography-mass spectrometry with time array detection using a beam deflection time-of-flight mass spectrometer, J. Chromatogr., 590, 1992, 329-339.) NIST Spectra nist ri
    • Retention Index (Linear):

      1350 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.15 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 90 C; End T: 270 C; End time: 7 min; Start time: 1 min; CAS no: 38191876; Active phase: CP Sil 5 CB; Phase thickness: 0.12 um; Data type: Linear RI; Authors: Halket, J.N.; Przyborowska, A.; Stein, S.E.; Mallard, W.G.; Down, S.; Chalmers, R., Deconvolution gas chromatography / mass spectrometry of urinary organic acids - potential for pattern recognition and automated identification of metabolic disorders, Rapid Commun. Mass spectrom., 13, 1999, 279-284.) NIST Spectra nist ri
      1342 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 290 C; CAS no: 38191876; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Hoffmann, G.; Aramaki, S.; Blum-Hoffmann, E.; Nyhan, W.L.; Sweetman, L., Quantitative analysis for organic acids in biological samples: batch isolation followed by gas chromatographic-mass spectrometric analysis, Clin. Chem., 35(4), 1989, 587-595.) NIST Spectra nist ri
      1348 (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: 38191876; 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
      1340 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 280 C; End time: 5 min; Start time: 0.5 min; CAS no: 38191876; Active phase: CP Sil 5 CB; Carrier gas: N2; Data type: Linear RI; Authors: Wurth, C.; Kumps, A.; Mardens, Y., Urinary organic acids: Retention indices on two capillary gas chromatography columns, J. Chromatogr., 491, 1989, 186-192.) NIST Spectra nist ri
      1341 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 38191876; 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
      1343 (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: 38191876; 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., 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: 38191876; 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: 38191876; 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
      1335.7 (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: 38191876; 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
      1336 (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: 10 K/min; Start T: 100 C; End T: 300 C; End time: 15 min; Start time: 1 min; CAS no: 38191876; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ohie, T.; Fu, X.; Iga, M.; Kimura, M.; Yamaguchi, S., Gas chromatography-mass spectrometry with tert .-butyldimethylsilyl derivatization: use of the simplified sample preparations and the automated data system to screen for organic acidemias, J. Chromatogr. B, 746, 2000, 63-73.) NIST Spectra nist ri
      1345 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; CAS no: 38191876; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Tuchman, M.; Bowers, L.D.; Fregien, K.D.; Crippin, P.J.; Krivit, W., Capillary Gas Chromatographic Separation of Urinary Organic Acids. Retention Indices of 101 Urinary Acids on a 5% Phenylmethyl Silicone Capillary Column, J. Chromatogr. Sci., 22, 1984, 198-202.) 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: 254.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 89.7±20.1 °C
Index of Refraction: 1.422
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1953.83
ACD/KOC (pH 5.5): 7892.49
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1953.83
ACD/KOC (pH 7.4): 7892.49
Polar Surface Area: 45 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 20.8±3.0 dyne/cm
Molar Volume: 350.4±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0217  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.101
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84310 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 :   1.49E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.367E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -1.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5940
   Biowin2 (Non-Linear Model)     :   0.1718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4862  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2452
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0199
 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):  2.85 Pa (0.0214 mm Hg)
  Log Koa (Koawin est  ): 5.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-006 
       Octanol/air (Koa) model:  1.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.8E-005 
       Mackay model           :  8.41E-005 
       Octanol/air (Koa) model:  1.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8665 E-12 cm3/molecule-sec
      Half-Life =     0.831 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6046
      Log Koc:  3.781 

 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 = 2.829 (BCF = 675)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.00149 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.539  hours
    Half-Life from Model Lake :      178.3  hours   (7.429 days)

 Removal In Wastewater Treatment:
    Total removal:              70.19  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    53.57  percent
    Total to Air:               16.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.17            20           1000       
   Water     8.44            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  7.59            8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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