ChemSpider 2D Image | benzyl trimethylsilyl ether | C10H16OSi

benzyl trimethylsilyl ether

  • Molecular FormulaC10H16OSi
  • Average mass180.319 Da
  • Monoisotopic mass180.097046 Da
  • ChemSpider ID452718

More details:






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

(Benzyloxy)(trimethyl)silan [German] [ACD/IUPAC Name]
(Benzyloxy)(trimethyl)silane [ACD/IUPAC Name]
(Benzyloxy)(triméthyl)silane [French] [ACD/IUPAC Name]
Benzene, [[(trimethylsilyl)oxy]methyl]- [ACD/Index Name]
benzyl trimethylsilyl ether
Silane, (benzyloxy)trimethyl-
Silane, trimethyl(phenylmethoxy)-
(Benzyloxy)trimethylsilane
(BENZYLOXY)TRIMETHYLSILANE|(BENZYLOXY)TRIMETHYLSILANE
14642-79-6 [RN]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1078 (estimated with error: 89) NIST Spectra mainlib_352476, replib_7430, replib_71965, replib_160729, replib_49784
    • Retention Index (Linear):

      1156 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 250 C; Start time: 4 min; CAS no: 14642796; Active phase: OV-101; Carrier gas: He; Data type: Linear RI; Authors: Misharina, T.A.; Vitt, S.V.; Golovnya, R.V.; Belikov, V.M., The use of chemical modification for combined chromatographic-mass spectrometric identification of isomeric thiophene and furan substances, Zh. Anal. Khim., 61(10), 1986, 1876-1881.) NIST Spectra nist ri
      1132 (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: 14642796; 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
      1150.9 (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: 14642796; 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
      1153 (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: 250 C; CAS no: 14642796; Active phase: PE-5; Carrier gas: He; Data type: Linear RI; Authors: Isidorov, V.A.; Vinogorova, V.T., GC-MS analysis of compounds extracted from buds of Populus balsamifera and Populus nigra, Z. Naturforsch. C:, 58, 2003, 355-360.) 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: 204.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 73.9±0.0 °C
Index of Refraction: 1.475
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 234.45
ACD/KOC (pH 5.5): 1730.15
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 234.45
ACD/KOC (pH 7.4): 1730.15
Polar Surface Area: 9 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 197.4±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.34  (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):  51.06
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1147.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.665E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -1.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7898
   Biowin2 (Non-Linear Model)     :   0.9044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8227  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1623
   Biowin6 (MITI Non-Linear Model):   0.1047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3311
 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  ): 4.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-007 
       Octanol/air (Koa) model:  1.63E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.23E-006 
       Mackay model           :  9.37E-006 
       Octanol/air (Koa) model:  1.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9913 E-12 cm3/molecule-sec
      Half-Life =     0.973 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.678 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    :  3887
      Log Koc:  3.590 

 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 = 2.033 (BCF = 107.9)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.00131 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.97  hours
    Half-Life from Model Lake :      134.1  hours   (5.587 days)

 Removal In Wastewater Treatment:
    Total removal:              42.63  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    11.85  percent
    Total to Air:               30.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.43            23.4         1000       
   Water     17.6            360          1000       
   Soil      78.1            720          1000       
   Sediment  0.863           3.24e+003    0          
     Persistence Time: 380 hr




                    

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