hexamethylcyclotrisiloxane C6H18O3Si3 structure

Flashcard maker : Julia Rush

C6H18O3Si3 structure
Molecular FormulaC6H18O3Si3
Average mass222.462 Da
Density0.9┬▒0.1 g/cm3
Boiling Point131.0┬▒8.0 °C at 760 mmHg
Flash Point26.4┬▒18.8 °C
Molar Refractivity59.3┬▒0.4 cm3
Polarizability23.5┬▒0.5 10-24cm3
Surface Tension17.6┬▒5.0 dyne/cm
Molar Volume235.4┬▒5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      65 ┬░C TCI H0725
      64-66 ┬░C Alfa Aesar
      60 ┬░C Oxford University Chemical Safety Data (No longer updated) More details
      60 ┬░C Jean-Claude Bradley Open Melting Point Dataset 15120
      64.5 ┬░C Jean-Claude Bradley Open Melting Point Dataset 19612
      65 ┬░C Jean-Claude Bradley Open Melting Point Dataset 7293
      64-66 ┬░C Alfa Aesar B23028
      50-64 ┬░C Oakwood
      [S09550]
      50 ┬░C Biosynth J-200100
      50-64 ┬░C LabNetwork LN00195837
    • Experimental Boiling Point:

      134 ┬░C Alfa Aesar
      134 ┬░C Oxford University Chemical Safety Data (No longer updated) More details
      134 ┬░C Alfa Aesar B23028
      134 ┬░C Oakwood
      [S09550]
      131 ┬░C Biosynth J-200100
      134 ┬░C LabNetwork LN00195837
    • Experimental Flash Point:

      35 ┬░C Alfa Aesar
      35 ┬░C Oxford University Chemical Safety Data (No longer updated) More details
      35 ┬░C Alfa Aesar
      35 ┬░C Biosynth J-200100
      35 ┬░F (1.6667 ┬░C)
      Alfa Aesar B23028
      35 ┬░C Oakwood
      [S09550]
      35 ┬░C LabNetwork LN00195837
    • Experimental Gravity:

      1.02 g/mL Oakwood
      [S09550]
      1.02 g/mL Fluorochem
      35 g/mL Biosynth J-200100
      1.02 g/l Fluorochem S09550
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      65 ┬░C TCI
      65 ┬░C TCI H0725
  • Miscellaneous
    • Appearance:

      colourless to white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but moisture sensitive. Incompatible with strong oxidizing agents. Highly flammable. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-36/37/38 Alfa Aesar B23028
      26-37-60 Alfa Aesar B23028
      4.1 Alfa Aesar B23028
      Danger Alfa Aesar B23028
      Danger Biosynth J-200100
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B23028
      GHS02; GHS07 Biosynth J-200100
      H228; H315; H319; H335 Biosynth J-200100
      H228-H315-H319-H335 Alfa Aesar B23028
      P210; P261; P305+P351+P338 Biosynth J-200100
      P210-P261-P280-P305+P351+P338-P405-P501a Alfa Aesar B23028
      Safety glasses. Remove sources of ignition from the working area. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      620 (estimated with error: 89) NIST Spectra mainlib_133472, replib_10534, replib_238029
    • Retention Index (Normal Alkane):

      825 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (5 min) ^ 10 0C/min -> 200 0C ^ 20 0C/min -> 320 0C (13 min); CAS no: 541059; Active phase: Ultra-1; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Kazuyoshi, N.; Seiichi, Y.; Kazuo, K.; Katsumi, I.; Okihiko, S., Polymer analysis by improved pyrolysis gas chromatography hyphenated with four specific detectors, J. Soc. Cosmet. Chem. Jpn., 34(2), 2000, 142-151.) NIST Spectra nist ri
      828 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (5 min) ^ 10 0C/min -> 200 0C ^ 20 0C/min -> 320 0C (13 min); CAS no: 541059; Active phase: Ultra-1; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Kazuyoshi, N.; Seiichi, Y.; Kazuo, K.; Katsumi, I.; Okihiko, S., Polymer analysis by improved pyrolysis gas chromatography hyphenated with four specific detectors, J. Soc. Cosmet. Chem. Jpn., 34(2), 2000, 142-151.) NIST Spectra nist ri
      829 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (5 min) ^ 10 0C/min -> 200 0C ^ 20 0C/min -> 320 0C (13 min); CAS no: 541059; Active phase: Ultra-1; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Kazuyoshi, N.; Seiichi, Y.; Kazuo, K.; Katsumi, I.; Okihiko, S., Polymer analysis by improved pyrolysis gas chromatography hyphenated with four specific detectors, J. Soc. Cosmet. Chem. Jpn., 34(2), 2000, 142-151.) NIST Spectra nist ri
      830 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (5 min) ^ 10 0C/min -> 200 0C ^ 20 0C/min -> 320 0C (13 min); CAS no: 541059; Active phase: Ultra-1; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Kazuyoshi, N.; Seiichi, Y.; Kazuo, K.; Katsumi, I.; Okihiko, S., Polymer analysis by improved pyrolysis gas chromatography hyphenated with four specific detectors, J. Soc. Cosmet. Chem. Jpn., 34(2), 2000, 142-151.) NIST Spectra nist ri
      831 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (5 min) ^ 10 0C/min -> 200 0C ^ 20 0C/min -> 320 0C (13 min); CAS no: 541059; Active phase: Ultra-1; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Kazuyoshi, N.; Seiichi, Y.; Kazuo, K.; Katsumi, I.; Okihiko, S., Polymer analysis by improved pyrolysis gas chromatography hyphenated with four specific detectors, J. Soc. Cosmet. Chem. Jpn., 34(2), 2000, 142-151.) NIST Spectra nist ri
      827 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; Start time: 3 min; CAS no: 541059; Active phase: SP-2100; Carrier gas: He; Data type: Normal alkane RI; Authors: Fischer, G.W.; Kusch, P., An Automated Curie-Point Pyrolysis-High Resolution Gas Chromatography System, LC-GC Int., 6(12), 1993, 760-763.) NIST Spectra nist ri
      833 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 350 C; CAS no: 541059; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Fujimoto, S.; Ohtani, H.; Yamagiwa, K.; Tsuge, S., Study on retention behavior of cyclic siloxanes by high resolution pyrolysis-gas chromatography with a fused silica capillary column, J. Hi. Res. Chromatogr., 13, 1990, 397-404.) NIST Spectra nist ri
      850.5 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 541059; 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

Density: 0.9┬▒0.1 g/cm3
Boiling Point: 131.0┬▒8.0 °C at 760 mmHg
Vapour Pressure: 11.6┬▒0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.3┬▒3.0 kJ/mol
Flash Point: 26.4┬▒18.8 °C
Index of Refraction: 1.418
Molar Refractivity: 59.3┬▒0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 28 Å2
Polarizability: 23.5┬▒0.5 10-24cm3
Surface Tension: 17.6┬▒5.0 dyne/cm
Molar Volume: 235.4┬▒5.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 113.51 (Adapted Stein & Brown method)
 Melting Pt (deg C): 1.13 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.29 (Modified Grain method)
 MP (exp database): 64.5 deg C
 BP (exp database): 134 deg C
 VP (exp database): 3.53E+00 mm Hg at 25 deg C
 Subcooled liquid VP: 8.68 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.571
 log Kow used: 4.47 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.4416 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.35E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.130E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.47 (KowWin est)
 Log Kaw used: 0.414 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.056
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6416
 Biowin2 (Non-Linear Model) : 0.4625
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7076 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5268 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0528
 Biowin6 (MITI Non-Linear Model): 0.0223
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3587
 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): 1.16E+003 Pa (8.68 mm Hg)
 Log Koa (Koawin est ): 4.056
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.59E-009 
 Octanol/air (Koa) model: 2.79E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.36E-008 
 Mackay model : 2.07E-007 
 Octanol/air (Koa) model: 2.23E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.8976 E-12 cm3/molecule-sec
 Half-Life = 11.916 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.51E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2221
 Log Koc: 3.347 

 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 = 2.739 (BCF = 548.8)
 log Kow used: 4.47 (estimated)

 Volatilization from Water:
 Henry LC: 0.0635 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.536 hours
 Half-Life from Model Lake : 141.8 hours (5.909 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.13 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 33.71 percent
 Total to Air: 63.29 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 14.4 494 1000 
 Water 16.9 900 1000 
 Soil 56.9 1.8e+003 1000 
 Sediment 11.8 8.1e+003 0 
 Persistence Time: 461 hr




 

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