ChemSpider 2D Image | tert-butyldimethylsilyl 2-[(tert-butyldimethylsilyl)oxy]acetate | C14H32O3Si2

tert-butyldimethylsilyl 2-[(tert-butyldimethylsilyl)oxy]acetate

  • Molecular FormulaC14H32O3Si2
  • Average mass304.573 Da
  • Monoisotopic mass304.188995 Da
  • ChemSpider ID460676

More details:

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

(1,1-Dimethylethyl)dimethylsilyl 2-[[(1,1-dimethylethyl)dimethylsilyl]oxy]acetate
{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}acétate de diméthyl(2-méthyl-2-propanyl)silyle [French] [ACD/IUPAC Name]
67226-76-0 [RN]
Acetic acid, [(tert-butyldimethylsilyl)oxy]-, tert-butyldimethylsilyl ester
Acetic acid, 2-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (1,1-dimethylethyl)dimethylsilyl ester [ACD/Index Name]
Dimethyl(2-methyl-2-propanyl)silyl {[dimethyl(2-methyl-2-propanyl)silyl]oxy}acetate [ACD/IUPAC Name]
Dimethyl(2-methyl-2-propanyl)silyl-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}acetat [German] [ACD/IUPAC Name]
tert-Butyl(dimethyl)silyl ([tert-butyl(dimethyl)silyl]oxy)acetate
tert-butyldimethylsilyl 2-[(tert-butyldimethylsilyl)oxy]acetate
(tert-butyldimethylsilanyl)(tert-butyldimethylsilanyloxy)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1307 (estimated with error: 89) NIST Spectra mainlib_352445, replib_221724, replib_378468

    • Retention Index (Normal Alkane):

      1499 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 280 C; Start time: 2 min; CAS no: 67226760; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim, K.R.; Hahn, M.K.; Zlatkis, A.; Horning, E.C.; Middleditch, B.S., Simultaneous gas chromatography of volatile and nonvolatile carboxylic acids as tert.-butyldimethylsilyl derivatives, J. Chromatogr., 468, 1989, 289-301.) NIST Spectra nist ri
      1509 (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: 60 C; End T: 290 C; Start time: 2 min; CAS no: 67226760; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Paik, M.-J.; Lee, H.-J.; Kim, K.-R., Simultaneous retention index analysis of urinary amino acids and carboxylic acids for graphic recognition of abnormal state, J. Chromatogr. B, 821, 2005, 94-104.) NIST Spectra nist ri
      1494.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 80 C; End T: 315 C; Start time: 0.5 min; CAS no: 67226760; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Porter, W.H.; Rutter, P.W.; Yao, H.H., Simultaneous determination of ethylene glycol and glycolic acid in serum by gas chromatography-mass spectrometry, J. Anal. Toxicol., 23, 1999, 591-597.) NIST Spectra nist ri
      1505.9 (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: 60 C; End T: 280 C; CAS no: 67226760; Active phase: DB-5; Phase thickness: 0.241 um; Data type: Normal alkane RI; Authors: Kim, K.-R.; Kim, J.-H.; Park, H.-K.; Oh, C.-H., Dual capillary column system for the qualitative gas chromatography: 2. Comparison between splitless and on-column injection modes, Bull. Korean Chem. Soc., 14(2), 1993, 250-255.) NIST Spectra nist ri

    • Retention Index (Linear):

      1500.1 (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: 67226760; 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., 2008.) NIST Spectra nist ri
      1509 (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: 67226760; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 276.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 100.8±18.2 °C
Index of Refraction: 1.428
Molar Refractivity: 87.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2969.75
ACD/KOC (pH 5.5): 10650.45
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2969.75
ACD/KOC (pH 7.4): 10650.45
Polar Surface Area: 36 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 22.4±3.0 dyne/cm
Molar Volume: 341.0±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0124  (Modified Grain method)
    Subcooled liquid VP: 0.0167 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):  0.1096
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  477.34 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 :   2.80E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.534E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  0.059  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2347
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1018  (months      )
   Biowin4 (Primary Survey Model) :   3.1014  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0052
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6021
 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):  2.23 Pa (0.0167 mm Hg)
  Log Koa (Koawin est  ): 5.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E-006 
       Octanol/air (Koa) model:  1.63E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.87E-005 
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  1.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3683 E-12 cm3/molecule-sec
      Half-Life =     3.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5381
      Log Koc:  3.731 

 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 = 3.829 (BCF = 6738)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.817  hours
    Half-Life from Model Lake :      166.2  hours   (6.923 days)

 Removal In Wastewater Treatment:
    Total removal:              94.88  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    77.91  percent
    Total to Air:               16.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.937           76.2         1000       
   Water     2.87            1.44e+003    1000       
   Soil      48.7            2.88e+003    1000       
   Sediment  47.5            1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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