ChemSpider 2D Image | Trimethylsilyl nicotinate | C9H13NO2Si

Trimethylsilyl nicotinate

  • Molecular FormulaC9H13NO2Si
  • Average mass195.290 Da
  • Monoisotopic mass195.071548 Da
  • ChemSpider ID453759

More details:






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

25436-37-7 [RN]
3-Pyridinecarboxylic acid, trimethylsilyl ester [ACD/Index Name]
Nicotinate de triméthylsilyle [French] [ACD/IUPAC Name]
Trimethylsilyl nicotinate [ACD/IUPAC Name]
Trimethylsilyl-nicotinat [German] [ACD/IUPAC Name]
3-PYRIDINECARBOXYLIC ACID TRIMETHYLSILYL ESTER
3-Pyridinecarboxylic acid, trimethylsilyl ester (9CI)
3-Pyridinecarboxylic acid,trimethylsilyl ester
3-Pyridinecarboxylicacid,trimethylsilylester(9CI)
MFCD00464623
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  • Gas Chromatography
    • Retention Index (Kovats):

      1163 (estimated with error: 89) NIST Spectra mainlib_352597, replib_74685, replib_141338, replib_153545, replib_297930
    • Retention Index (Normal Alkane):

      1308.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.1 m; Column type: Packed; Heat rate: 6 K/min; Start T: 120 C; End T: 265 C; CAS no: 25436377; Active phase: OV-1; Data type: Normal alkane RI; Authors: Albro, P.W.; Fishbein, L., Determination of Metabolites of Tyrosine and of Tryptophan and Related Compounds by Gas-Liquid Chromatography, J. Chromatogr., 55, 1971, 297-302.) NIST Spectra nist ri
      1298 (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: 25436377; 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
      1299.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 75 0C (1.5 min) ^ 10 0C/min -> 240 0C ^ 30 0C/min -> 300 0C (5 min); CAS no: 25436377; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ng, L.-K.; Hupe, M.; Vanier, M.; Moccia, D., Characterization of cigar tobaccos by gas chromatographic/mass spectrometric analysis of nonvolatile organic acids: application to the authentication of Cuban cigars, J. Agric. Food Chem., 49, 2001, 1132-1138.) NIST Spectra nist ri
    • Retention Index (Linear):

      1274 (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: 25436377; 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
      1299.4 (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: 25436377; 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., 2008.) NIST Spectra nist ri
      1296.9 (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: 25436377; 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

Density: 1.0±0.1 g/cm3
Boiling Point: 213.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 82.9±22.3 °C
Index of Refraction: 1.483
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.36
ACD/KOC (pH 5.5): 361.60
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.45
ACD/KOC (pH 7.4): 362.91
Polar Surface Area: 39 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 189.3±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0247  (Modified Grain method)
    Subcooled liquid VP: 0.0393 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):  401
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0835e+005 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 :   8.53E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.583E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -4.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5000
   Biowin2 (Non-Linear Model)     :   0.1974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5534  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1317
   Biowin6 (MITI Non-Linear Model):   0.0459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8567
 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):  5.24 Pa (0.0393 mm Hg)
  Log Koa (Koawin est  ): 6.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.73E-007 
       Octanol/air (Koa) model:  1.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.07E-005 
       Mackay model           :  4.58E-005 
       Octanol/air (Koa) model:  0.000145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7861 E-12 cm3/molecule-sec
      Half-Life =    13.607 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  405.5
      Log Koc:  2.608 

 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 = 1.159 (BCF = 14.42)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      960.6  hours   (40.03 days)
    Half-Life from Model Lake :  1.06E+004  hours   (441.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.08            327          1000       
   Water     22.2            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.155           8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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