ChemSpider 2D Image | Dimethyl(2-methyl-2-propanyl)silyl N,O-bis[dimethyl(2-methyl-2-propanyl)silyl]threoninate | C22H51NO3Si3

Dimethyl(2-methyl-2-propanyl)silyl N,O-bis[dimethyl(2-methyl-2-propanyl)silyl]threoninate

  • Molecular FormulaC22H51NO3Si3
  • Average mass461.902 Da
  • Monoisotopic mass461.317657 Da
  • ChemSpider ID460217

More details:






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

Dimethyl(2-methyl-2-propanyl)silyl N,O-bis[dimethyl(2-methyl-2-propanyl)silyl]threoninate [ACD/IUPAC Name]
Dimethyl(2-methyl-2-propanyl)silyl-N,O-bis[dimethyl(2-methyl-2-propanyl)silyl]threoninat [German] [ACD/IUPAC Name]
N,O-Bis[diméthyl(2-méthyl-2-propanyl)silyl]thréoninate de diméthyl(2-méthyl-2-propanyl)silyle [French] [ACD/IUPAC Name]
tert-Butyl(dimethyl)silyl 2-([tert-butyl(dimethyl)silyl]amino)-3-([tert-butyl(dimethyl)silyl]oxy)butanoate
Threonine, N,O-bis[(1,1-dimethylethyl)dimethylsilyl]-, (1,1-dimethylethyl)dimethylsilyl ester [ACD/Index Name]
L-Threonine, N,O-bis(tert-butyldimethylsilyl)-, tert-butyldimethylsilyl ester
Thr, (3TBDMS)-
Thr, N,O,O-tris-TBDMS
Threonine tri-TBDMS
  • Gas Chromatography
    • Retention Index (Kovats):

      1998 (estimated with error: 89) NIST Spectra mainlib_221641, replib_378361
    • Retention Index (Normal Alkane):

      2025.8 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 2 min at 153 0C; 153-190 0C at 2 deg/min; 190-220 0C at 5 deg/min; 220-290 0C at 10 deg/minhold 290 0C for 20 min; CAS no: 107715946; Active phase: SPB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Simek, P.; Heydova, A.; Jegorov, A., High resolution capillary gas chromatography and gas chromatography-mass spectrometry of protein and non-protein amino acids, amino alcohols, and hydroxycarboxylic acids as their tert-butyldimethylsilyl derivatives, J. Hi. Res. Chromatogr., 17, 1994, 145-152.) NIST Spectra nist ri
      2044.8 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 2 min at 153 0C; 153-190 0C at 2 deg/min; 190-220 0C at 5 deg/min; 220-290 0C at 10 deg/minhold 290 0C for 20 min; CAS no: 107715946; Active phase: SPB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Simek, P.; Heydova, A.; Jegorov, A., High resolution capillary gas chromatography and gas chromatography-mass spectrometry of protein and non-protein amino acids, amino alcohols, and hydroxycarboxylic acids as their tert-butyldimethylsilyl derivatives, J. Hi. Res. Chromatogr., 17, 1994, 145-152.) NIST Spectra nist ri
      2041 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.24 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 100 C; End T: 300 C; End time: 5 min; CAS no: 107715946; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tsunoda, N., Simultaneous determination of the herbicides glyphosate, glufosinate and bialaphos and their metabolites by capillary gas chromatography-ion-trap mass spectrometry, J. Chromatogr., 637, 1993, 167-173.) NIST Spectra nist ri
    • Retention Index (Linear):

      2029 (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: 107715946; 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

Density: 0.9±0.1 g/cm3
Boiling Point: 409.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 201.6±25.9 °C
Index of Refraction: 1.442
Molar Refractivity: 137.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 8.55
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 1387.89
ACD/KOC (pH 5.5): 1141.36
ACD/LogD (pH 7.4): 6.94
ACD/BCF (pH 7.4): 67648.90
ACD/KOC (pH 7.4): 55632.24
Polar Surface Area: 48 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 23.2±3.0 dyne/cm
Molar Volume: 518.5±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) =  8.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-005  (Modified Grain method)
    Subcooled liquid VP: 9.52E-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):  7.341e-005
       log Kow used: 8.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.068E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.47  (KowWin est)
  Log Kaw used:  -2.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0241
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5420  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7210  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5540
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7715
 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):  0.0127 Pa (9.52E-005 mm Hg)
  Log Koa (Koawin est  ): 10.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000236 
       Octanol/air (Koa) model:  0.0105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00846 
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.458 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0056 E-12 cm3/molecule-sec
      Half-Life =     0.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.347 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.405E+005
      Log Koc:  5.869 

 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 = 2.798 (BCF = 628.3)
       log Kow used: 8.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.000168 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.683  hours
    Half-Life from Model Lake :      285.8  hours   (11.91 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0416          10.7         1000       
   Water     0.755           4.32e+003    1000       
   Soil      39.2            8.64e+003    1000       
   Sediment  60              3.89e+004    0          
     Persistence Time: 1.06e+004 hr




                    

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