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ChemSpider 2D Image | N,O-Bis-(trimethylsilyl)isoleucine | C12H29NO2Si2

N,O-Bis-(trimethylsilyl)isoleucine

  • Molecular FormulaC12H29NO2Si2
  • Average mass275.535 Da
  • Monoisotopic mass275.173676 Da
  • ChemSpider ID455834

More details:






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

Isoleucine, N-(trimethylsilyl)-, trimethylsilyl ester [ACD/Index Name]
N-(Triméthylsilyl)isoleucinate de triméthylsilyle [French] [ACD/IUPAC Name]
N,O-Bis-(trimethylsilyl)isoleucine
Trimethylsilyl 3-methyl-2-[(trimethylsilyl)amino]pentanoate
Trimethylsilyl N-(trimethylsilyl)isoleucinate [ACD/IUPAC Name]
Trimethylsilyl-N-(trimethylsilyl)isoleucinat [German] [ACD/IUPAC Name]
Ile, di-TMS
Isoleucine, bis-TMS
Isoleucine, di-TMS
Isoleucine, N-(trimethylsilyl)-, trimethylsilyl ester, L-
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      1272 (estimated with error: 89) NIST Spectra mainlib_13310, mainlib_283837, replib_79172
      1306.52 (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: 7483923; 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
      1316.34 (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: 7483923; 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
      1309.25 (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: 7483923; 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
      1320.6 (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: 7483923; 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
      1369.55 (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: 7483923; 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):

      1301 (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: 70 C; End T: 280 C; End time: 3 min; Start time: 3 min; CAS no: 7483923; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, B.Y.; Yanamandra, K.; Thurmon, T.F., Quantitative estimation of organic analytes with a capillary column, Am. Clin. Lab., , 2002, 30-34.) NIST Spectra nist ri
    • Retention Index (Linear):

      1306 (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: 7483923; 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
      1302 (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: 7483923; 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.) NIST Spectra nist ri
      1300 (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: 7483923; 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: 255.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 108.0±22.6 °C
Index of Refraction: 1.430
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.08
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 5.17
ACD/KOC (pH 7.4): 25.44
Polar Surface Area: 38 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 22.2±3.0 dyne/cm
Molar Volume: 311.1±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0238  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.244
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.06 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 :   1.05E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.660E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -2.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6164
   Biowin2 (Non-Linear Model)     :   0.2882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5903  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1562
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1062
 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):  3.12 Pa (0.0234 mm Hg)
  Log Koa (Koawin est  ): 6.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-007 
       Octanol/air (Koa) model:  1.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.47E-005 
       Mackay model           :  7.69E-005 
       Octanol/air (Koa) model:  0.000102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1954 E-12 cm3/molecule-sec
      Half-Life =     0.877 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.58E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1845
      Log Koc:  3.266 

 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 = 2.653 (BCF = 450.1)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.000105 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.95  hours
    Half-Life from Model Lake :      258.6  hours   (10.78 days)

 Removal In Wastewater Treatment:
    Total removal:              49.80  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.78  percent
    Total to Air:                2.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.933           21           1000       
   Water     12.3            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  6.54            8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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