ChemSpider 2D Image | Trimethylsilyl N-benzoylglycinate | C12H17NO3Si

Trimethylsilyl N-benzoylglycinate

  • Molecular FormulaC12H17NO3Si
  • Average mass251.354 Da
  • Monoisotopic mass251.097763 Da
  • ChemSpider ID453427

More details:

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

Glycine, N-benzoyl-, trimethylsilyl ester [ACD/Index Name]
N-Benzoylglycinate de triméthylsilyle [French] [ACD/IUPAC Name]
Trimethylsilyl N-benzoylglycinate [ACD/IUPAC Name]
Trimethylsilyl-N-benzoylglycinat [German] [ACD/IUPAC Name]
2078-24-2 [RN]
Hippuric acid, mono-TMS
Hippuric acid, TMS, # 2
Hippuric acid, trimethylsilyl ester
Trimethylsilyl (benzoylamino)acetate
TRIMETHYLSILYL 2-(PHENYLFORMAMIDO)ACETATE

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1768 (estimated with error: 89) NIST Spectra mainlib_333156, replib_12219, replib_78897

    • Retention Index (Normal Alkane):

      1822 (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: 2078242; 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
      1844 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 280 C; Start time: 10 min; CAS no: 2078242; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Richards, M.; Wong, Y.S.; Tan, W.C.; Tan, I.K.; Ng, T.L., Profiling urinary organic acids for the diagnosis of inborn errors of metabolism by GC/MS, Bull. Sing. N.I. Chem., 20, 1992, 135-143.) NIST Spectra nist ri

    • Retention Index (Linear):

      1802 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 10 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 270 C; CAS no: 2078242; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Lefevere, M.F.; Verhaeghe, B.J.; Declerck, D.H.; Van Bocxlaer, J.F.; De Leenheer, A.P.; De Sagher, R.M., Metabolic Profiling of Urinary Organic Acids by Single and Multicolumn Capillary Gas Chromatography, J. Chromatogr. Sci., 27, 1989, 23-29.) NIST Spectra nist ri
      1805 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2078242; Active phase: DB-1; Carrier gas: He; Data type: Linear RI; Authors: Tsai, M.Y.; Oliphant, C.; Josephson, M.W., Identification of Metabolites Diagnostic for Organic Acidurias by Simultaneous Dual-Column Capillary Gas Chromatography, J. Chromatogr., 341, 1985, 1-10.) NIST Spectra nist ri
      1796 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 28 K/min; Start T: 70 C; End T: 290 C; Start time: .5 min; CAS no: 2078242; Active phase: OV-1; Carrier gas: N2; Substrate: 100-120 mesh; Data type: Linear RI; Authors: Tanaka, K.; Hine, D.G.; West-Dull, A.; Lynn, T.B., Gas-chromatographic method of analysis for urinary organic acids. I. Retention indices of 155 metabolically important compounds, Clin. Chem., 26(13), 1980, 1839-1846., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; CAS no: 2078242; Active phase: OV-101; Data type: Linear RI; Authors: Tanaka, K.; Hine, D.G., Compilation of Gas Chromatographic Retention Indices of 163 Metabolically Important Organic Acids, and Their Use in Detection of Patients with Organic Acidurias, J. Chromatogr., 239, 1982, 301-322.) NIST Spectra nist ri
      1806 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 4 K/min; Start T: 80 C; CAS no: 2078242; Active phase: OV-1; Carrier gas: N2; Substrate: Anakrom; Data type: Linear RI; Authors: Ramsdell, H.S.; Tanaka, K., Gas chromatographic retention indices of twenty metabolically important acylglycines as trimethylsilyl derivatives, J. Chromatogr., 181, 1980, 90-94.) NIST Spectra nist ri
      1804 (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: 2078242; 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
      1863.1 (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: 2078242; 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
      1860.5 (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: 2078242; 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
      1851 (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: 100 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 2078242; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Kimura, M.; Yamamoto, T.; Yamaguchi, S., Automated metabolic profiling and interpretation of GC/MS data for organic acidemia screening: a personal computer-based system, Tohoku J. Exp. Med., 188, 1999, 317-334.) NIST Spectra nist ri
      1835 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 290 C; End time: 15 min; Start time: 5 min; CAS no: 2078242; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Antoshechkin, A.G.; Golovkin, A.B.; Maximova, L.A.; Bakharev, V.A., Screening of amniotic fluid metabolites by gas chromatography-mass spectrometry, J. Chromatogr., 489, 1989, 353-358.) NIST Spectra nist ri
      1853 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 270 C; CAS no: 2078242; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Lefevere, M.F.; Verhaeghe, B.J.; Declerck, D.H.; Van Bocxlaer, J.F.; De Leenheer, A.P.; De Sagher, R.M., Metabolic Profiling of Urinary Organic Acids by Single and Multicolumn Capillary Gas Chromatography, J. Chromatogr. Sci., 27, 1989, 23-29.) NIST Spectra nist ri
      1846 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; CAS no: 2078242; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Tuchman, M.; Bowers, L.D.; Fregien, K.D.; Crippin, P.J.; Krivit, W., Capillary Gas Chromatographic Separation of Urinary Organic Acids. Retention Indices of 101 Urinary Acids on a 5% Phenylmethyl Silicone Capillary Column, J. Chromatogr. Sci., 22, 1984, 198-202.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 358.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 170.7±23.2 °C
Index of Refraction: 1.498
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.09
ACD/KOC (pH 5.5): 378.83
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.09
ACD/KOC (pH 7.4): 378.83
Polar Surface Area: 55 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 235.0±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-006  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  164.1
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7018.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.789E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -6.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9661
   Biowin2 (Non-Linear Model)     :   0.9807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1827
   Biowin6 (MITI Non-Linear Model):   0.0597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2035
 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):  0.00372 Pa (2.79E-005 mm Hg)
  Log Koa (Koawin est  ): 9.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000806 
       Octanol/air (Koa) model:  0.000458 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0283 
       Mackay model           :  0.0606 
       Octanol/air (Koa) model:  0.0354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9134 E-12 cm3/molecule-sec
      Half-Life =     1.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0445 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  195.3
      Log Koc:  2.291 

 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 = 1.240 (BCF = 17.37)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.139E+005  hours   (8912 days)
    Half-Life from Model Lake : 2.333E+006  hours   (9.722E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.0355          28.8         1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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