ChemSpider 2D Image | Silane, trimethyl(o-tolyloxy)- | C10H16OSi

Silane, trimethyl(o-tolyloxy)-

  • Molecular FormulaC10H16OSi
  • Average mass180.319 Da
  • Monoisotopic mass180.097046 Da
  • ChemSpider ID451733

More details:






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

Benzene, 1-methyl-2-[(trimethylsilyl)oxy]- [ACD/Index Name]
Silane, trimethyl(2-methylphenoxy)-
Silane, trimethyl(o-tolyloxy)-
Trimethyl(2-methylphenoxy)silan [German] [ACD/IUPAC Name]
Trimethyl(2-methylphenoxy)silane [ACD/IUPAC Name]
Triméthyl(2-méthylphénoxy)silane [French] [ACD/IUPAC Name]
1009-02-5 [RN]
2-Methylphenol, TMS ether
2-Methylphenyl trimethylsilyl ether
2-Methylphenyl(trimethylsilyl) ether
More...

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

  • Gas Chromatography
    • Retention Index (Kovats):

      1092 (estimated with error: 89) NIST Spectra mainlib_23903, replib_157974, replib_331663
    • Retention Index (Normal Alkane):

      1136 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1009025; Active phase: SE-30; Data type: Normal alkane RI; Authors: Zimmermann, V.; Lauterbach, M.; Jaeger, G., Analytical characterization phenolic compounds obtained from phenosolvan-extracts by use of gas-chromatography with capillary columns, Chem. Tech. (Leipzig), 37(11), 1985, 476-478.) NIST Spectra nist ri
      1117.8 (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: 5 K/min; Start T: 50 C; End T: 300 C; Start time: 2 min; CAS no: 1009025; Active phase: MDN-5S; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fabbri, D.; Vassura, I.; Snape, C.E., Simple off-line flash pyrolysis procedure with in situ silylation for the analysis of hydroxybenzenes in humic acids and coals, J. Chromatogr. A, 967, 2002, 235-242.) NIST Spectra nist ri
    • Retention Index (Linear):

      1127 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1009025; 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
      1119 (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: 1009025; 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: 1009025; 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
      1108 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 80 C; End T: 240 C; CAS no: 1009025; Active phase: OV-1; Carrier gas: N2; Substrate: Supelcoport; Data type: Linear RI; Authors: Mattsson, M.; Petersson, G., Reference GLC Data for the Analysis of Phenolic Compounds as Trimethylsilyl Derivatives, J. Chromatogr. Sci., 15, 1977, 546-554.) 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: 195.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.4±3.0 kJ/mol
Flash Point: 64.0±8.9 °C
Index of Refraction: 1.474
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.16
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.67
ACD/KOC (pH 5.5): 135.43
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.67
ACD/KOC (pH 7.4): 135.43
Polar Surface Area: 9 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 198.5±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.208  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.667
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.809 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.105E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -0.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7164
   Biowin2 (Non-Linear Model)     :   0.7360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7258  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2512
   Biowin6 (MITI Non-Linear Model):   0.1378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1561
 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):  25.6 Pa (0.192 mm Hg)
  Log Koa (Koawin est  ): 4.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-007 
       Octanol/air (Koa) model:  2.29E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.23E-006 
       Mackay model           :  9.37E-006 
       Octanol/air (Koa) model:  1.83E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9457 E-12 cm3/molecule-sec
      Half-Life =     0.397 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.8E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3484
      Log Koc:  3.542 

 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 = 2.685 (BCF = 483.9)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.0066 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.489  hours
    Half-Life from Model Lake :      128.8  hours   (5.369 days)

 Removal In Wastewater Treatment:
    Total removal:              81.47  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    37.50  percent
    Total to Air:               43.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.89            9.53         1000       
   Water     9.84            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  5.87            8.1e+003     0          
     Persistence Time: 808 hr




                    

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