ChemSpider 2D Image | N,O-Bis(dimethyl-t-butylsilyl)-l-glycine | C14H33NO2Si2

N,O-Bis(dimethyl-t-butylsilyl)-l-glycine

  • Molecular FormulaC14H33NO2Si2
  • Average mass303.588 Da
  • Monoisotopic mass303.204987 Da
  • ChemSpider ID460209

More details:






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

Dimethyl(2-methyl-2-propanyl)silyl N-[dimethyl(2-methyl-2-propanyl)silyl]glycinate [ACD/IUPAC Name]
Dimethyl(2-methyl-2-propanyl)silyl-N-[dimethyl(2-methyl-2-propanyl)silyl]glycinat [German] [ACD/IUPAC Name]
Glycine, N-(tert-butyldimethylsilyl)-, tert-butyldimethylsilyl ester
Glycine, N-[(1,1-dimethylethyl)dimethylsilyl]-, (1,1-dimethylethyl)dimethylsilyl ester [ACD/Index Name]
N,O-Bis(dimethyl-t-butylsilyl)-l-glycine
N-[Diméthyl(2-méthyl-2-propanyl)silyl]glycinate de diméthyl(2-méthyl-2-propanyl)silyle [French] [ACD/IUPAC Name]
Gly, bis-TBDMS
Gly, O,N-bis-DMTBS
Glycine diTBDMS
Glycine, N,O-bis-TBDMS
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      1430 (estimated with error: 89) NIST Spectra mainlib_221645, replib_112434, replib_378353, replib_378411, replib_333265
    • Retention Index (Normal Alkane):

      1548.3 (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: 107715888; 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
      1553 (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: 107715888; 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):

      1551 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107715888; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Maltby, D., Prediction of retention indexes. III. Silylated derivatives of polar compounds, J. Chromatogr., 586, 1991, 113-129.) NIST Spectra nist ri
      1548.6 (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: 107715888; 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
      1562 (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: 107715888; 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: 283.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 125.2±22.6 °C
Index of Refraction: 1.435
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 2.90
ACD/KOC (pH 5.5): 10.86
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 69.87
ACD/KOC (pH 7.4): 261.80
Polar Surface Area: 38 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 22.8±3.0 dyne/cm
Molar Volume: 343.5±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00396  (Modified Grain method)
    Subcooled liquid VP: 0.00816 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):  0.3753
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.241 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 :   1.86E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.215E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -2.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2352
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1040  (months      )
   Biowin4 (Primary Survey Model) :   3.1028  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0023
   Biowin6 (MITI Non-Linear Model):   0.0080
 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):  1.09 Pa (0.00816 mm Hg)
  Log Koa (Koawin est  ): 7.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E-006 
       Octanol/air (Koa) model:  5.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.96E-005 
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  0.00047 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2948 E-12 cm3/molecule-sec
      Half-Life =     2.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00016 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4043
      Log Koc:  3.607 

 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 = 3.352 (BCF = 2248)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.000186 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.263  hours
    Half-Life from Model Lake :      225.3  hours   (9.389 days)

 Removal In Wastewater Treatment:
    Total removal:              84.69  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    83.06  percent
    Total to Air:                0.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.949           59.8         1000       
   Water     5.54            1.44e+003    1000       
   Soil      64.1            2.88e+003    1000       
   Sediment  29.4            1.3e+004     0          
     Persistence Time: 2.16e+003 hr




                    

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