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Search term: KNPUTZLNTMEYOY (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2,2,4,7,7-Pentamethyl-3,6-dioxa-2,7-disilaoctane | C9H24O2Si2

2,2,4,7,7-Pentamethyl-3,6-dioxa-2,7-disilaoctane

  • Molecular FormulaC9H24O2Si2
  • Average mass220.457 Da
  • Monoisotopic mass220.131485 Da
  • ChemSpider ID453132

More details:

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

2,2,4,7,7-Pentamethyl-3,6-dioxa-2,7-disilaoctan [German] [ACD/IUPAC Name]
2,2,4,7,7-Pentamethyl-3,6-dioxa-2,7-disilaoctane [ACD/IUPAC Name]
2,2,4,7,7-Pentaméthyl-3,6-dioxa-2,7-disilaoctane [French] [ACD/IUPAC Name]
3,6-Dioxa-2,7-disilaoctane, 2,2,4,7,7-pentamethyl- [ACD/Index Name]
1,2-Propanediol, bis(trimethylsilyl) ether
1,2-Propanediol, bis-TMS
Propane-1,2-diol, di-TMS
Propylene glycol, di-TMS

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

  • Gas Chromatography

    • Retention Index (Kovats):

      824 (estimated with error: 89) NIST Spectra mainlib_333033, replib_149404, replib_43513, replib_67942, replib_79093
      992 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 150 C; CAS no: 17887273; Active phase: Carbowax 20M; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K.; Toth, T., Solute characterization in gas chromatography by an extension of Kovats retention index system. Dispersion and selectivity indices, J. Chromatogr., 351, 1986, 155-164.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1008 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 300 C; End time: 30 min; CAS no: 17887273; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Isidorov, V.A.; Lech, P.; Zolciak, A.; Rusak, N.; Szczepaniak, L., Gas Chromatographic - nass spectrometric investigation of metabolites from the needles and roots of pine seedlings at early stages of pathogenic fungi Armillaria ostoyae attack, Trees, 22, 2008, 531-542.) NIST Spectra nist ri
      1011 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 17887273; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Isidorov, V.A.; Lech, P.; Zolciak, A.; Rusak, N.; Szczepaniak, L., Gas Chromatographic - nass spectrometric investigation of metabolites from the needles and roots of pine seedlings at early stages of pathogenic fungi Armillaria ostoyae attack, Trees, 22, 2008, 531-542.) NIST Spectra nist ri

    • Retention Index (Linear):

      1013 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 17887273; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Maltby, D., Prediction of retention indexes. III. Silylated derivatives of polar compounds, J. Chromatogr., 586, 1991, 113-129.) NIST Spectra nist ri
      1006 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 28 K/min; Start T: 70 C; End T: 290 C; Start time: .5 min; CAS no: 17887273; Active phase: OV-1; Carrier gas: N2; Substrate: 100-120 mesh; Data type: Linear RI; Authors: Tanaka, K.; Hine, D.G.; West-Dull, A.; Lynn, T.B., Gas-chromatographic method of analysis for urinary organic acids. I. Retention indices of 155 metabolically important compounds, Clin. Chem., 26(13), 1980, 1839-1846., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; CAS no: 17887273; Active phase: OV-101; Data type: Linear RI; Authors: Tanaka, K.; Hine, D.G., Compilation of Gas Chromatographic Retention Indices of 163 Metabolically Important Organic Acids, and Their Use in Detection of Patients with Organic Acidurias, J. Chromatogr., 239, 1982, 301-322.) NIST Spectra nist ri
      991.9 (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: 17887273; 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
      1010 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; CAS no: 17887273; Active phase: PE-5; Carrier gas: He; Data type: Linear RI; Authors: Isidorov, V.A.; Vinogorova, V.T., GC-MS analysis of compounds extracted from buds of Populus balsamifera and Populus nigra, Z. Naturforsch. C:, 58, 2003, 355-360.) NIST Spectra nist ri
      1005 (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: 270 C; CAS no: 17887273; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.40 um; Data type: Linear RI; Authors: Lefevere, M.F.; Verhaeghe, B.J.; Declerck, D.M.; de Leenheer, A.P., Automated profiling of urinary organic acids by dual-column gas chromatography and gas chromatography/mass spectrometry, Biomed. Environ. Mass Spectrom., 15, 1988, 311-322., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 270 C; CAS no: 17887273; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Lefevere, M.F.; Verhaeghe, B.J.; Declerck, D.H.; Van Bocxlaer, J.F.; De Leenheer, A.P.; De Sagher, R.M., Metabolic Profiling of Urinary Organic Acids by Single and Multicolumn Capillary Gas Chromatography, J. Chromatogr. Sci., 27, 1989, 23-29.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 167.2±13.0 °C at 760 mmHg
Vapour Pressure: 2.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.7±3.0 kJ/mol
Flash Point: 47.2±20.2 °C
Index of Refraction: 1.409
Molar Refractivity: 64.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 211.08
ACD/KOC (pH 5.5): 1604.88
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 211.08
ACD/KOC (pH 7.4): 1604.88
Polar Surface Area: 18 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 18.9±3.0 dyne/cm
Molar Volume: 261.7±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  21.08
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67190 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.560E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -0.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6426
   Biowin2 (Non-Linear Model)     :   0.4696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7120  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0579
   Biowin6 (MITI Non-Linear Model):   0.0331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1392
 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):  225 Pa (1.69 mm Hg)
  Log Koa (Koawin est  ): 4.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-008 
       Octanol/air (Koa) model:  5.51E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.81E-007 
       Mackay model           :  1.07E-006 
       Octanol/air (Koa) model:  4.41E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6285 E-12 cm3/molecule-sec
      Half-Life =     0.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.73E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3996
      Log Koc:  3.602 

 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 = 2.195 (BCF = 156.6)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.00627 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.654  hours
    Half-Life from Model Lake :      142.5  hours   (5.939 days)

 Removal In Wastewater Treatment:
    Total removal:              74.66  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    14.09  percent
    Total to Air:               60.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.99            11.3         1000       
   Water     16.1            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  2.16            8.1e+003     0          
     Persistence Time: 498 hr

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