Decamethylcyclopentasiloxane C10H30O5Si5 structure

Flashcard maker : Millie Miller

C10H30O5Si5 structure
Molecular Formula C10H30O5Si5
Average mass 370.770 Da
Density 1.0┬▒0.1 g/cm3
Boiling Point 210.0┬▒0.0 °C at 760 mmHg
Flash Point 95.6┬▒23.0 °C
Molar Refractivity 98.8┬▒0.4 cm3
Polarizability 39.2┬▒0.5 10-24cm3
Surface Tension 19.0┬▒5.0 dyne/cm
Molar Volume 384.4┬▒5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -44 ┬░C Alfa Aesar
      -44 ┬░C Oxford University Chemical Safety Data (No longer updated) More details
      -38 ┬░C Jean-Claude Bradley Open Melting Point Dataset 19613
      -44 ┬░C Jean-Claude Bradley Open Melting Point Dataset 15118, 6752
      -44 ┬░C Alfa Aesar 42412
    • Experimental Boiling Point:

      210 ┬░C Alfa Aesar
      101 ┬░C Oxford University Chemical Safety Data (No longer updated) More details
      210 ┬░C Alfa Aesar 42412
      201 ┬░C Oakwood
      [S05475]
      201 ┬░C LabNetwork LN00196819
    • Experimental Flash Point:

      73 ┬░C Oxford University Chemical Safety Data (No longer updated) More details
      76 ┬░C Alfa Aesar
      76 ┬░F (24.4444 ┬░C)
      Alfa Aesar 42412
      76 ┬░C Oakwood
      [S05475]
      76 ┬░C LabNetwork LN00196819
    • Experimental Gravity:

      0.959 g/mL Alfa Aesar 42412
      0.959 g/mL Oakwood
      [S05475]
      0.959 g/mL Fluorochem
      0.959 g/l Fluorochem S05475
    • Experimental Refraction Index:

      1.3982 Alfa Aesar 42412
      25 Merck Millipore 2166, 814751
  • Miscellaneous
    • Appearance:

      liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 > 64 ml kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Irritates skin and eyes Alfa Aesar 42412
  • Gas Chromatography
    • Retention Index (Kovats):

      1034 (estimated with error: 89) NIST Spectra mainlib_133340, replib_236883, replib_163612
    • Retention Index (Lee):

      193.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 541026; Active phase: DB-5; Data type: Lee RI; Authors: Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 79, 2007, 215-226.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1169 (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: 541026; 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
      1172 (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: 541026; 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
      1173 (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: 541026; 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
      1176 (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: 541026; 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
      1183 (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: 541026; 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
      1161 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; CAS no: 541026; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Richmond, R.; Pombo-Villar, E., Short communication. Use of persistent trace gas chromatography artifacts for the calculation of pseudo-Sadtler retention indices, J. Chromatogr. A, 811, 1998, 241-245.) NIST Spectra nist ri
      1165 (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: 541026; 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
      1184 (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: 541026; 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
      1134.4 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 541026; 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
    • Retention Index (Linear):

      1166 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 35 C; End T: 320 C; End time: 10 min; CAS no: 541026; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Richmond, R.; Pombo-Villar, E., Short communication. Use of persistent trace gas chromatography artifacts for the calculation of pseudo-Sadtler retention indices, J. Chromatogr. A, 811, 1998, 241-245.) NIST Spectra nist ri
      1215.1 (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: 541026; 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., 2007.) NIST Spectra nist ri

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

Density: 1.0┬▒0.1 g/cm3
Boiling Point: 210.0┬▒0.0 °C at 760 mmHg
Vapour Pressure: 0.3┬▒0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.8┬▒3.0 kJ/mol
Flash Point: 95.6┬▒23.0 °C
Index of Refraction: 1.427
Molar Refractivity: 98.8┬▒0.4 cm3
#H bond acceptors: 5
#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: 46 Å2
Polarizability: 39.2┬▒0.5 10-24cm3
Surface Tension: 19.0┬▒5.0 dyne/cm
Molar Volume: 384.4┬▒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) = 5.71
 Log Kow (Exper. database match) = 5.20
 Exper. Ref: Bruggeman,WA et al. (1984)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 196.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): -5.19 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.218 (Mean VP of Antoine & Grain methods)
 MP (exp database): -38 deg C
 BP (exp database): 210 deg C
 VP (exp database): 2.00E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.04646
 log Kow used: 5.20 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.019303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.20E-001 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 4.00E-01 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.289E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.20 (exp database)
 Log Kaw used: 1.214 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.986
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5710
 Biowin2 (Non-Linear Model) : 0.0948
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3798 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3128 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3868
 Biowin6 (MITI Non-Linear Model): 0.0003
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0404
 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): 26.7 Pa (0.2 mm Hg)
 Log Koa (Koawin est ): 3.986
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.12E-007 
 Octanol/air (Koa) model: 2.38E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.06E-006 
 Mackay model : 9E-006 
 Octanol/air (Koa) model: 1.9E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.4960 E-12 cm3/molecule-sec
 Half-Life = 7.150 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 85.797 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.53E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.452E+005
 Log Koc: 5.162 

 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 = 3.304 (BCF = 2014)
 log Kow used: 5.20 (expkow database)

 Volatilization from Water:
 Henry LC: 0.4 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.968 hours
 Half-Life from Model Lake : 182.9 hours (7.622 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.54 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 52.52 percent
 Total to Air: 46.85 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.4 166 1000 
 Water 12.1 900 1000 
 Soil 37.3 1.8e+003 1000 
 Sediment 42.3 8.1e+003 0 
 Persistence Time: 628 hr




 

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