ChemSpider 2D Image | Trimethylsilyl N,N-bis(trimethylsilyl)glycinate | C11H29NO2Si3

Trimethylsilyl N,N-bis(trimethylsilyl)glycinate

  • Molecular FormulaC11H29NO2Si3
  • Average mass291.610 Da
  • Monoisotopic mass291.150604 Da
  • ChemSpider ID455099

More details:

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

Glycine, N,N-bis(trimethylsilyl)-, trimethylsilyl ester [ACD/Index Name]
N,N-Bis(triméthylsilyl)glycinate de triméthylsilyle [French] [ACD/IUPAC Name]
Trimethylsilyl [bis(trimethylsilyl)amino]acetate
Trimethylsilyl N,N-bis(trimethylsilyl)glycinate [ACD/IUPAC Name]
Trimethylsilyl-N,N-bis(trimethylsilyl)glycinat [German] [ACD/IUPAC Name]
5630-82-0 [RN]
B-Ala, TMS, # 2
bis(trimethylsilyl)aminoacetate trimethylsilyl ester
d2-Glycine, di-TMS
Gly, O,N,N-tris-TMS
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1061 (estimated with error: 89) NIST Spectra mainlib_28669, replib_13995, replib_153543, replib_158658
      1315.88 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Start T: 90 C; CAS no: 5630820; Active phase: SP-2100; Carrier gas: He; Data type: Kovats RI; Authors: Gajewski, E.; Dizdaroglu, M.; Simic, M.G., Kovats' Indices of Trimethylsilylated Amino Acids on Fused-Silica Capillary Columns, J. Chromatogr., 249, 1982, 41-55.) NIST Spectra nist ri
      1326.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 80 C; End T: 250 C; CAS no: 5630820; Active phase: SP-2100; Carrier gas: He; Data type: Kovats RI; Authors: Gajewski, E.; Dizdaroglu, M.; Simic, M.G., Kovats' Indices of Trimethylsilylated Amino Acids on Fused-Silica Capillary Columns, J. Chromatogr., 249, 1982, 41-55.) NIST Spectra nist ri
      1316.87 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Start T: 85 C; CAS no: 5630820; Active phase: SE-54; Carrier gas: He; Data type: Kovats RI; Authors: Gajewski, E.; Dizdaroglu, M.; Simic, M.G., Kovats' Indices of Trimethylsilylated Amino Acids on Fused-Silica Capillary Columns, J. Chromatogr., 249, 1982, 41-55.) NIST Spectra nist ri
      1328.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Description: 70C=>4C/min=>170C=8C/min=>250C; CAS no: 5630820; Active phase: SE-54; Carrier gas: He; Data type: Kovats RI; Authors: Gajewski, E.; Dizdaroglu, M.; Simic, M.G., Kovats' Indices of Trimethylsilylated Amino Acids on Fused-Silica Capillary Columns, J. Chromatogr., 249, 1982, 41-55.) NIST Spectra nist ri
      1364.91 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Start T: 75 C; CAS no: 5630820; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Gajewski, E.; Dizdaroglu, M.; Simic, M.G., Kovats' Indices of Trimethylsilylated Amino Acids on Fused-Silica Capillary Columns, J. Chromatogr., 249, 1982, 41-55.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1313.8 (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: 5630820; 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):

      1317 (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: 290 C; End time: 8 min; Start time: 1 min; CAS no: 5630820; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Fu, X.; Iga, M.; Kimura, M.; Yamaguchi, S., Simplified screening for organic acidemia using GC/MS and dried urine filter paper: a study on neonatal mass screening, Early Hum. Dev., 58, 2000, 41-55., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5630820; 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
      1310 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 5630820; Active phase: Polydimethyl siloxane with 5 % phenyl groups; Data type: Linear RI; Authors: Kempa, S.; Hummel, J.; Schwemmer, T.; Pietzke, M.; Strehmel, N.; Wienkoop, S.; Kopka, J.; Weckwerth, W., An automated GCxGC-TOF-MS protocol for batch-wise extraction and alinmebt of mass isotopomer matrixes from differential 13C-labeling experiments: a case study for photoautotrophic-mixotrophic grown Chlamydomonas reinhardtii cells, J. Basic Microbiol., 49, 2009, 82-91.) NIST Spectra nist ri
      1310.9 (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: 5630820; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 259.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 110.7±27.9 °C
Index of Refraction: 1.429
Molar Refractivity: 84.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 4.43
ACD/KOC (pH 5.5): 13.30
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 6.80
ACD/KOC (pH 7.4): 20.43
Polar Surface Area: 30 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 20.5±3.0 dyne/cm
Molar Volume: 328.1±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0903  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.972
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1367 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 :   1.70E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.723E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -2.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6087
   Biowin2 (Non-Linear Model)     :   0.2437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1023
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1459
 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):  11.3 Pa (0.0848 mm Hg)
  Log Koa (Koawin est  ): 6.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E-007 
       Octanol/air (Koa) model:  4.88E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.58E-006 
       Mackay model           :  2.12E-005 
       Octanol/air (Koa) model:  3.9E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0391 E-12 cm3/molecule-sec
      Half-Life =     2.648 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.777 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.54E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1397
      Log Koc:  3.145 

 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 = 2.491 (BCF = 309.5)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.00017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.624  hours
    Half-Life from Model Lake :      226.4  hours   (9.432 days)

 Removal In Wastewater Treatment:
    Total removal:              40.67  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    35.48  percent
    Total to Air:                4.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.1             63.6         1000       
   Water     11.7            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  3.83            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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