ChemSpider 2D Image | Octamethylcyclotetrasiloxane | C8H24O4Si4

Octamethylcyclotetrasiloxane

  • Molecular FormulaC8H24O4Si4
  • Average mass296.616 Da
  • Monoisotopic mass296.075165 Da
  • ChemSpider ID10696

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Octamethylcyclotetrasiloxane [Wiki]
2,2,4,4,6,6,8,8-Octamethyl-1,3,5,7,2,4,6,8-tetroxatetrasilocan [German] [ACD/IUPAC Name]
2,2,4,4,6,6,8,8-Octamethyl-1,3,5,7,2,4,6,8-tetroxatetrasilocane [ACD/IUPAC Name]
2,2,4,4,6,6,8,8-Octaméthyl-1,3,5,7,2,4,6,8-tétroxatétrasilocane [French] [ACD/IUPAC Name]
209-136-7 [EINECS]
556-67-2 [RN]
CYCLOMETHICONE 4
Cyclotetrasiloxane, 2,2,4,4,6,6,8,8-octamethyl- [ACD/Index Name]
CZ227117JE
[556-67-2]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

235695_ALDRICH [DBID]
74811_FLUKA [DBID]
BRN 1787074 [DBID]
c0578 [DBID]
CCRIS 1327 [DBID]
CHEBI:25640 [DBID]
HSDB 6131 [DBID]
KF 994 [DBID]
NSC 345674 [DBID]
NSC345674 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • 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      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1540 mg kg-1, SKN-RAT LD50 1770 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      3 Alfa Aesar A15240
      36/37-46-51-61 Alfa Aesar A15240
      62-53 Alfa Aesar A15240
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A15240
      H226-H361f-H413 Alfa Aesar A15240
      P210-P280-P281-P303+P361+P353-P405-P501a Alfa Aesar A15240
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A15240
    • Chemical Class:

      A cyclosiloxane that is the octamethyl derivative of cyclotetrasiloxane. ChEBI CHEBI:25640
  • Gas Chromatography
    • Retention Index (Kovats):

      827 (estimated with error: 89) NIST Spectra mainlib_23218, replib_221332, replib_313294, replib_334065
    • Retention Index (Normal Alkane):

      1010 (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: 556672; 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
      1011 (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: 556672; 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
      1013 (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: 556672; 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
      1017 (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: 556672; 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
      1000 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 556672; 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., 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: 556672; 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
      1006 (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: 556672; 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
      1022 (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: 556672; 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
      994 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 180 C; Start time: 3 min; CAS no: 556672; Active phase: HP-5; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Jung, A.; Wichmann, K.-H.; Kolb, M., VOC emission of polymeric packaging materials, LaborPraxis, 23(9), 1999, 20-22.) NIST Spectra nist ri
    • Retention Index (Linear):

      1004 (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: 556672; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 175.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.4±3.0 kJ/mol
Flash Point: 63.2±23.0 °C
Index of Refraction: 1.423
Molar Refractivity: 79.0±0.4 cm3
#H bond acceptors: 4
#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: 37 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 18.4±5.0 dyne/cm
Molar Volume: 310.1±5.0 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) =  5.09
    Log Kow (Exper. database match) =  5.10
       Exper. Ref:  TSCATS

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  17.5 deg C
    BP  (exp database):  175.8 deg C
    VP  (exp database):  1.05E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.05475
       log Kow used: 5.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.005 mg/L (25 deg C)
        Exper. Ref:  DOW CORNING (1987)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17229 mg/L
    Wat Sol (Exper. database match) =  0.01
       Exper. Ref:  DOW CORNING (1987)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-002  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.17E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.412E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (exp database)
  Log Kaw used:  0.680  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6063
   Biowin2 (Non-Linear Model)     :   0.2309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5437  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1670
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1995
 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):  140 Pa (1.05 mm Hg)
  Log Koa (Koawin est  ): 4.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-008 
       Octanol/air (Koa) model:  6.46E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-007 
       Mackay model           :  1.71E-006 
       Octanol/air (Koa) model:  5.17E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1968 E-12 cm3/molecule-sec
      Half-Life =     8.937 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   107.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.24E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.796E+004
      Log Koc:  4.254 

 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 = 3.227 (BCF = 1687)
       log Kow used: 5.10 (expkow database)

 Volatilization from Water:
    Henry LC:  0.117 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.766  hours
    Half-Life from Model Lake :      163.7  hours   (6.82 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.55  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    52.15  percent
    Total to Air:               46.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.8             254          1000       
   Water     9.78            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  27.7            8.1e+003     0          
     Persistence Time: 780 hr




                    

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