1,1,1,3,5,5,5-Heptamethyltrisiloxane C7H22O2Si3 structure – Flashcards

Flashcard maker : Viola Marenco

Molecular Formula C7H22O2Si3
Average mass 222.505 Da
Boiling Point 163.8±23.0 °C at 760 mmHg
Flash Point 52.8±22.6 °C
Molar Refractivity
Surface Tension
Molar Volume
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      142 °C Oxford University Chemical Safety Data (No longer updated) More details
      142 °C Alfa Aesar H60586
      141-142 °C SynQuest 52912, 6183-1-02
      141 °C Oakwood
      141 °C LabNetwork LN00198439
    • Experimental Flash Point:

      22 °C Oxford University Chemical Safety Data (No longer updated) More details
      22 °C Alfa Aesar
      22 °F (-5.5556 °C)
      Alfa Aesar H60586
      27 °C SynQuest 52912, 6183-1-02
      27 °C Oakwood
      22 °C LabNetwork LN00198439
    • Experimental Gravity:

      0.819 g/mL Alfa Aesar H60586
      0.813 g/mL SynQuest 6183-1-02
      0.8136 g/mL Oakwood
      0.98 g/mL Fluorochem
      0.99 g/mL Fluorochem
      0.98 g/l Fluorochem HMS-991, HMS-992, HMS-993
      0.99 g/l Fluorochem HMS-991, HMS-992, HMS-993
    • Experimental Refraction Index:

      1.3815 SynQuest 52912, 6183-1-02
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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

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 Oxford University Chemical Safety Data (No longer updated) More details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

      10-36/37/38 Alfa Aesar H60586
      23-26-37-60 Alfa Aesar H60586
      3 Alfa Aesar H60586
      Danger Alfa Aesar H60586
      H225-H315-H319-H335 Alfa Aesar H60586
      IRRITANT Matrix Scientific 097472
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar H60586
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      743 (estimated with error: 89) NIST Spectra mainlib_104190
    • Retention Index (Normal Alkane):

      842.4 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 1873887; 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

Boiling Point: 163.8±23.0 °C at 760 mmHg
Vapour Pressure: 2.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.4±3.0 kJ/mol
Flash Point: 52.8±22.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1428.10
ACD/KOC (pH 5.5): 6306.32
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1428.10
ACD/KOC (pH 7.4): 6306.32
Polar Surface Area: 18 Å2
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 7.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -7.34 (Adapted Stein & Brown method)
 Melting Pt (deg C): -36.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.38E+003 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.0005123
 log Kow used: 7.78 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9.6628e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.343E+005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.6459
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.2226 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.4526 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5235
 Biowin6 (MITI Non-Linear Model): 0.2488
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.5035
 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): 3.09E+005 Pa (2.32E+003 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.7E-012 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.5E-010 
 Mackay model : 7.76E-010 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.63E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2167
 Log Koc: 3.336 

 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 = 3.748 (BCF = 5599)
 log Kow used: 7.78 (estimated)

 Volatilization from Water:
 Henry LC: 4.34E+005 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 1.522 hours
 Half-Life from Model Lake : 141.7 hours (5.903 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 100.00 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 59.87 percent
 Total to Air: 39.95 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.05 1e+005 1000 
 Water 1.25 4.32e+003 1000 
 Soil 0.0111 8.64e+003 1000 
 Sediment 97.7 3.89e+004 0 
 Persistence Time: 6.38e+003 hr


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