ChemSpider 2D Image | Trimethylsilyl propionate | C6H14O2Si

Trimethylsilyl propionate

  • Molecular FormulaC6H14O2Si
  • Average mass146.260 Da
  • Monoisotopic mass146.076309 Da
  • ChemSpider ID452983

More details:

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

16844-98-7 [RN]
Propionate de triméthylsilyle [French] [ACD/IUPAC Name]
Silanol, 1,1,1-trimethyl-, propanoate [ACD/Index Name]
Silanol, trimethyl-, propanoate
Silanol, trimethyl-, propionate
Trimethylsilanol propanoate
Trimethylsilyl propionate [ACD/IUPAC Name]
Trimethylsilylpropionat [German] [ACD/IUPAC Name]
16879-90-6 [RN]
MFCD01632555
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      695 (estimated with error: 89) NIST Spectra mainlib_352374, replib_23928, replib_163085

    • Retention Index (Linear):

      800 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 16844987; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Maltby, D., Prediction of retention indexes. III. Silylated derivatives of polar compounds, J. Chromatogr., 586, 1991, 113-129.) NIST Spectra nist ri
      796.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 16844987; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 114.4±9.0 °C at 760 mmHg
Vapour Pressure: 20.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.3±3.0 kJ/mol
Flash Point: 19.3±14.3 °C
Index of Refraction: 1.399
Molar Refractivity: 40.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.33
ACD/KOC (pH 5.5): 256.93
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.33
ACD/KOC (pH 7.4): 256.93
Polar Surface Area: 26 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 20.5±3.0 dyne/cm
Molar Volume: 166.8±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  125.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  439.3
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14723 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 :   4.37E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.432E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -0.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6779
   Biowin2 (Non-Linear Model)     :   0.7174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8759  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3281
   Biowin6 (MITI Non-Linear Model):   0.2333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5438
 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):  1.53E+003 Pa (11.5 mm Hg)
  Log Koa (Koawin est  ): 3.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-009 
       Octanol/air (Koa) model:  6E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-008 
       Mackay model           :  1.57E-007 
       Octanol/air (Koa) model:  4.8E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9056 E-12 cm3/molecule-sec
      Half-Life =    11.811 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.14E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.59
      Log Koc:  1.526 

 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 = 1.332 (BCF = 21.47)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.00437 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.396  hours
    Half-Life from Model Lake :      116.6  hours   (4.86 days)

 Removal In Wastewater Treatment:
    Total removal:              64.05  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:               61.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       31.1            283          1000       
   Water     33.1            360          1000       
   Soil      35.5            720          1000       
   Sediment  0.291           3.24e+003    0          
     Persistence Time: 193 hr

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