ChemSpider 2D Image | Hexamethyldisiloxane | C6H18OSi2

Hexamethyldisiloxane

  • Molecular FormulaC6H18OSi2
  • Average mass162.378 Da
  • Monoisotopic mass162.089615 Da
  • ChemSpider ID23150

More details:



Featured data source



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

107-46-0 [RN]
Bis(trimethylsilyl) ether
Bis(trimethylsilyl)ether
Disiloxane, 1,1,1,3,3,3-hexamethyl- [ACD/Index Name]
Hexamethyldisiloxan [German] [ACD/IUPAC Name]
Hexamethyldisiloxane [ACD/IUPAC Name] [Wiki]
Hexaméthyldisiloxane [French] [ACD/IUPAC Name]
hexametildissiloxano [Portuguese]
Oxybis(trimethylsilane)
Silane, oxybis(trimethyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

205389_ALDRICH [DBID]
326739_ALDRICH [DBID]
469300_ALDRICH [DBID]
611921_ALDRICH [DBID]
AI3-51466 [DBID]
CCRIS 1325 [DBID]
CCRIS 3957 [DBID]
D01540 [DBID]
DC 1664 [DBID]
H7310 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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

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 Oxford University Chemical Safety Data (No longer updated) More details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

      11-50/53 Alfa Aesar A11848, L16970
      3 Alfa Aesar A11848, L16970
      9-16-60-61 Alfa Aesar A11848, L16970
      Danger Alfa Aesar A11848, L16970
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A11848
      FLAMMABLE Alfa Aesar L16970
      H225-H400-H410 Alfa Aesar A11848, L16970
      P210-P273-P403 Alfa Aesar A11848, L16970
      R11,R50/53 SynQuest 6185-1-06
      S9,S16,S23,S24/25,S26,S33,S36/37/39,S45,S61 SynQuest 6185-1-06
      Safety glasses, good ventilation. Remove sources of ignition fromthe working area. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      514 (estimated with error: 89) NIST Spectra mainlib_61595, replib_368578, replib_231342
      597.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 107460; Active phase: C78, Branched paraffin; Carrier gas: He; Data type: Kovats RI; Authors: Dallos, A.; Sisak, A.; Kulcsar, Z.; Kovats, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 904, 2000, 211-242., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 107460; Active phase: C78, Branched paraffin; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 609, 1992, 229-259.) NIST Spectra nist ri
      598 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.7 m; Column type: Packed; Start T: 130 C; CAS no: 107460; Active phase: Apolane; Data type: Kovats RI; Authors: Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 555, 1991, 191-204.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      645 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 250 C; CAS no: 107460; Active phase: Squalane; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Szekely, T.; Nefedov, O.M.; Garzo, G.; Shiryayav, V.I.; Fritz, D., Gas chromatographic investigation of the thermal decomposition of polydimethylsilylene, Acta Chim. Acad. Sci. Hung., 54(3-4), 1967, 241-254.) NIST Spectra nist ri
      646 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; CAS no: 107460; Active phase: Squalane; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Szekely, T.; Nefedov, O.M.; Garzo, G.; Shiryayav, V.I.; Fritz, D., Gas chromatographic investigation of the thermal decomposition of polydimethylsilylene, Acta Chim. Acad. Sci. Hung., 54(3-4), 1967, 241-254.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 100.9±8.0 °C at 760 mmHg
Vapour Pressure: 41.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.6±3.0 kJ/mol
Flash Point: 7.7±18.8 °C
Index of Refraction: 1.393
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 678.54
ACD/KOC (pH 5.5): 3702.06
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 678.54
ACD/KOC (pH 7.4): 3702.06
Polar Surface Area: 9 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 15.7±3.0 dyne/cm
Molar Volume: 205.4±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) =  4.76
    Log Kow (Exper. database match) =  4.20
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  87.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -79.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  39.1  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -66 deg C
    BP  (exp database):  99 deg C
    VP  (exp database):  4.21E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.881
       log Kow used: 4.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-001  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.50E+00  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.900E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (exp database)
  Log Kaw used:  2.265  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6702
   Biowin2 (Non-Linear Model)     :   0.6688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8403  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2315
   Biowin6 (MITI Non-Linear Model):   0.1145
 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):  5.61E+003 Pa (42.1 mm Hg)
  Log Koa (Koawin est  ): 1.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E-010 
       Octanol/air (Koa) model:  2.11E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-008 
       Mackay model           :  4.28E-008 
       Octanol/air (Koa) model:  1.69E-009 

 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): 3.1E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  393.3
      Log Koc:  2.595 

 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 = 2.534 (BCF = 342)
       log Kow used: 4.20 (expkow database)

 Volatilization from Water:
    Henry LC:  4.5 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:        1.3  hours
    Half-Life from Model Lake :        121  hours   (5.043 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.95  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:    23.23  percent
    Total to Air:               76.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       43.6            186          1000       
   Water     45              360          1000       
   Soil      2.56            720          1000       
   Sediment  8.87            3.24e+003    0          
     Persistence Time: 136 hr




                    

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