Trichloro(ethoxy)silane C2H5Cl3OSi structure – Flashcards

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C2H5Cl3OSi structure
Molecular Formula C2H5Cl3OSi
Average mass 179.505 Da
Density 1.3±0.1 g/cm3
Boiling Point 101.9±9.0 °C at 760 mmHg
Flash Point 15.2±10.8 °C
Molar Refractivity 36.3±0.3 cm3
Polarizability 14.4±0.5 10-24cm3
Surface Tension 24.3±3.0 dyne/cm
Molar Volume 137.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -135 °C Jean-Claude Bradley Open Melting Point Dataset 24745
  • Gas Chromatography
    • Retention Index (Kovats):

      646 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 150 C; CAS no: 1825827; Active phase: SE-30; Carrier gas: Ar; Data type: Kovats RI; Authors: Kreshkov, A.P.; Kirichenko, E.A.; Markov, B.A., Retention indices of alkoxychlorosilanes, Zh. Anal. Khim., 30(2), 1975, 286-289, In original 345-348.) NIST Spectra nist ri
      655 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 1825827; Active phase: SE-30; Carrier gas: Ar; Data type: Kovats RI; Authors: Kreshkov, A.P.; Kirichenko, E.A.; Markov, B.A., Retention indices of alkoxychlorosilanes, Zh. Anal. Khim., 30(2), 1975, 286-289, In original 345-348.) NIST Spectra nist ri
      676 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 1825827; Active phase: Apiezon L; Carrier gas: Ar; Data type: Kovats RI; Authors: Kreshkov, A.P.; Kirichenko, E.A.; Markov, B.A., Retention indices of alkoxychlorosilanes, Zh. Anal. Khim., 30(2), 1975, 286-289, In original 345-348.) NIST Spectra nist ri
      704 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 150 C; CAS no: 1825827; Active phase: Apiezon L; Carrier gas: Ar; Data type: Kovats RI; Authors: Kreshkov, A.P.; Kirichenko, E.A.; Markov, B.A., Retention indices of alkoxychlorosilanes, Zh. Anal. Khim., 30(2), 1975, 286-289, In original 345-348.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      655 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 1825827; Active phase: SE-30; Data type: Normal alkane RI; Authors: Yu, X.; Yang, D., Predicting the Kovats retention index for alkoxyl silicon chlorides and sulfides on stationary phases of different polarity, Fenxi Huaxue, 33(1), 2005, 101-105.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 101.9±9.0 °C at 760 mmHg
Vapour Pressure: 39.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.7±3.0 kJ/mol
Flash Point: 15.2±10.8 °C
Index of Refraction: 1.440
Molar Refractivity: 36.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 781.22
ACD/KOC (pH 5.5): 4094.95
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 781.22
ACD/KOC (pH 7.4): 4094.95
Polar Surface Area: 9 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 24.3±3.0 dyne/cm
Molar Volume: 137.8±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) = 1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 108.47 (Adapted Stein & Brown method)
 Melting Pt (deg C): -45.66 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 26 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2283
 log Kow used: 1.62 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.1429e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.19E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.690E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.62 (KowWin est)
 Log Kaw used: -1.673 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.293
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6621
 Biowin2 (Non-Linear Model) : 0.6129
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8025 (weeks )
 Biowin4 (Primary Survey Model) : 3.5888 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2279
 Biowin6 (MITI Non-Linear Model): 0.0991
 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): 3.27E+003 Pa (24.5 mm Hg)
 Log Koa (Koawin est ): 3.293
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.18E-010 
 Octanol/air (Koa) model: 4.82E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.32E-008 
 Mackay model : 7.35E-008 
 Octanol/air (Koa) model: 3.86E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.1734 E-12 cm3/molecule-sec
 Half-Life = 1.733 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.791 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.33E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 178.2
 Log Koc: 2.251 

 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 = 0.548 (BCF = 3.536)
 log Kow used: 1.62 (estimated)

 Volatilization from Water:
 Henry LC: 0.000519 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.879 hours
 Half-Life from Model Lake : 143.7 hours (5.989 days)

 Removal In Wastewater Treatment:
 Total removal: 20.25 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.62 percent
 Total to Air: 18.54 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 14.3 41.6 1000 
 Water 43.3 360 1000 
 Soil 42.3 720 1000 
 Sediment 0.11 3.24e+003 0 
 Persistence Time: 182 hr




 

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