ChemSpider 2D Image | Trichloro(ethyl)silane | C2H5Cl3Si

Trichloro(ethyl)silane

  • Molecular FormulaC2H5Cl3Si
  • Average mass163.506 Da
  • Monoisotopic mass161.922607 Da
  • ChemSpider ID7962

More details:






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

Trichloro(ethyl)silane [ACD/IUPAC Name] [Wiki]
115-21-9 [RN]
204-072-6 [EINECS]
4-04-00-04227 [Beilstein]
6Q81CH0W5Z
Dow Corning(R) product Z-1212
Ethyl silicon trichloride
Ethyl trichlorosilane
Ethyltrichlorosilane
MFCD00000485 [MDL number]
More...

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

1361384 [DBID]
440280_ALDRICH [DBID]
679216_ALDRICH [DBID]
BRN 1361384 [DBID]
CE6350 [DBID]
HSDB 884 [DBID]
UN1196 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      659 (estimated with error: 89) NIST Spectra mainlib_233902, replib_151386
      702 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 70 C; CAS no: 115219; Active phase: SE-30; Carrier gas: Ar; Data type: Kovats RI; Authors: Kirichenko, E.A.; Markov, B.A.; Kochetov, V.A.; Kuznetsova, T.I., Chromatographic retention indices of alkylchlorosilanes, Zh. Anal. Khim., 30(6), 1975, 1038-1040, In original 1232-1235.) NIST Spectra nist ri
      723 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 140 C; CAS no: 115219; Active phase: SE-30; Carrier gas: Ar; Data type: Kovats RI; Authors: Kirichenko, E.A.; Markov, B.A.; Kochetov, V.A.; Kuznetsova, T.I., Chromatographic retention indices of alkylchlorosilanes, Zh. Anal. Khim., 30(6), 1975, 1038-1040, In original 1232-1235.) NIST Spectra nist ri
      713.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 50 C; CAS no: 115219; Active phase: Polymethylsiloxane, (PMS-20000); Carrier gas: He; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Ainshtein, A.A.; Shulyatieva, T.I., Retention indices of alkyl- and arylchlorosilanes, Zh. Anal. Khim., 27, 1972, 816-821.) NIST Spectra nist ri
      703 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 40 C; CAS no: 115219; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Garzo, G.; Fekete, J.; Blazso, M., Determination of the gas chromatographic retention indices of various organometallic compounds, Acta Chim. Acad. Sci. Hung., 51(4), 1967, 359-369.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      705 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 115219; Active phase: Lucopren G (silicone elastomer); Carrier gas: N2; Substrate: Celite 545 (0.12-0.15 mm); Data type: Normal alkane RI; Authors: Wurst, M.; Churacek, J., Analyse von organosiliciumverbindungen. VI. Retentionsindices der organosiliciumverbindungen bie der gaschromatographie, Collect. Czech. Chem. Commun., 36, 1971, 3497-3506.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 100.0±3.0 °C at 760 mmHg
Vapour Pressure: 43.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.5±3.0 kJ/mol
Flash Point: 19.6±11.7 °C
Index of Refraction: 1.439
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1244.78
ACD/KOC (pH 5.5): 5715.66
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1244.78
ACD/KOC (pH 7.4): 5715.66
Polar Surface Area: 0 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 22.5±3.0 dyne/cm
Molar Volume: 131.4±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  83.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  36.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -105.6 deg C
    BP  (exp database):  100.5 deg C
    VP  (exp database):  4.72E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  484.8
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.796 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.629E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -0.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6697
   Biowin2 (Non-Linear Model)     :   0.6653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8378  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2755
   Biowin6 (MITI Non-Linear Model):   0.1486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  6.29E+003 Pa (47.2 mm Hg)
  Log Koa (Koawin est  ): 3.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E-010 
       Octanol/air (Koa) model:  2.68E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.72E-008 
       Mackay model           :  3.81E-008 
       Octanol/air (Koa) model:  2.14E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1947 E-12 cm3/molecule-sec
      Half-Life =     8.953 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   107.436 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.77E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 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 = 1.224 (BCF = 16.74)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.00709 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.41  hours
    Half-Life from Model Lake :      122.6  hours   (5.109 days)

 Removal In Wastewater Treatment:
    Total removal:              73.89  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.52  percent
    Total to Air:               72.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       37.3            215          1000       
   Water     39.9            360          1000       
   Soil      22.5            720          1000       
   Sediment  0.278           3.24e+003    0          
     Persistence Time: 158 hr




                    

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