ChemSpider 2D Image | Trimethylsilyl N,O-bis(trimethylsilyl)-L-serinate | C12H31NO3Si3

Trimethylsilyl N,O-bis(trimethylsilyl)-L-serinate

  • Molecular FormulaC12H31NO3Si3
  • Average mass321.636 Da
  • Monoisotopic mass321.161163 Da
  • ChemSpider ID10263864
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Alanine, 3-(trimethylsiloxy)-N-(trimethylsilyl)-, trimethylsilyl ester, L-
L-Serine, N,O-bis(trimethylsilyl)-, trimethylsilyl ester [ACD/Index Name]
N,O-Bis(triméthylsilyl)-L-sérinate de triméthylsilyle [French] [ACD/IUPAC Name]
Trimethylsilyl N,O-bis(trimethylsilyl)-L-serinate [ACD/IUPAC Name]
Trimethylsilyl-N,O-bis(trimethylsilyl)-L-serinat [German] [ACD/IUPAC Name]
N-trimethylsilyl-O-trimethylsilylserine trimethylsilyl ester

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

  • Gas Chromatography
    • Retention Index (Kovats):

      1383.44 (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: 7364489; 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
      1383.95 (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: 7364489; 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
      1388.23 (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: 7364489; 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
      1388.61 (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: 7364489; 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
      1476.09 (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: 7364489; 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 (Linear):

      1380 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 10 K/min; Start T: 100 C; End T: 325 C; CAS no: 7364489; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Linear RI; Authors: Butts, W.C., Two-Column Gas Chromatography of Trimethylsilyl Derivatives of Biochemically Significant Compounds, Anal. Biochemistry, 46, 1972, 187-199.) 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: 277.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 121.4±24.6 °C
Index of Refraction: 1.428
Molar Refractivity: 90.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 5.91
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 13.35
ACD/KOC (pH 7.4): 57.94
Polar Surface Area: 48 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 21.2±3.0 dyne/cm
Molar Volume: 352.9±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0084  (Modified Grain method)
    Subcooled liquid VP: 0.0104 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):  3.77
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2515.7 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 :   9.89E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.430E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -3.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5944
   Biowin2 (Non-Linear Model)     :   0.1738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4884  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2423
   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):  1.39 Pa (0.0104 mm Hg)
  Log Koa (Koawin est  ): 7.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-006 
       Octanol/air (Koa) model:  5.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-005 
       Mackay model           :  0.000173 
       Octanol/air (Koa) model:  0.000442 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9298 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4542
      Log Koc:  3.657 

 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 = 2.353 (BCF = 225.2)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        108  hours   (4.5 days)
    Half-Life from Model Lake :       1329  hours   (55.36 days)

 Removal In Wastewater Treatment:
    Total removal:              28.60  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.90  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.377           9.19         1000       
   Water     16.5            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  3.55            8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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