ChemSpider 2D Image | Propane, 1,2,3-tris[(tert-butyldimethylsilyl)oxy]- | C21H50O3Si3

Propane, 1,2,3-tris[(tert-butyldimethylsilyl)oxy]-

  • Molecular FormulaC21H50O3Si3
  • Average mass434.876 Da
  • Monoisotopic mass434.306763 Da
  • ChemSpider ID487401

More details:






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

4,8-Dioxa-3,9-disilaundecane, 6-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2,2,3,3,9,9,10,10-octamethyl- [ACD/Index Name]
6-([tert-Butyl(dimethyl)silyl]oxy)-2,2,3,3,9,9,10,10-octamethyl-4,8-dioxa-3,9-disilaundecane
6-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2,2,3,3,9,9,10,10-octamethyl-4,8-dioxa-3,9-disilaundecan [German] [ACD/IUPAC Name]
6-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2,2,3,3,9,9,10,10-octamethyl-4,8-dioxa-3,9-disilaundecane [ACD/IUPAC Name]
6-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-2,2,3,3,9,9,10,10-octaméthyl-4,8-dioxa-3,9-disilaundécane [French] [ACD/IUPAC Name]
Propane, 1,2,3-tris[(tert-butyldimethylsilyl)oxy]-
4,8-Dioxa-3,9-disilaundecane,6-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2,2,3,3,9,9,10,10-octamethyl-
82112-23-0 [RN]
Glycerol triTBDMS
  • Gas Chromatography
    • Retention Index (Kovats):

      1749 (estimated with error: 89) NIST Spectra mainlib_221751, replib_378459
    • Retention Index (Linear):

      1956 (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: 10 K/min; Start T: 100 C; End T: 300 C; End time: 15 min; Start time: 1 min; CAS no: 82112230; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ohie, T.; Fu, X.; Iga, M.; Kimura, M.; Yamaguchi, S., Gas chromatography-mass spectrometry with tert .-butyldimethylsilyl derivatization: use of the simplified sample preparations and the automated data system to screen for organic acidemias, J. Chromatogr. B, 746, 2000, 63-73.) NIST Spectra nist ri
      1883 (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: 10 K/min; Start T: 100 C; End T: 300 C; End time: 15 min; Start time: 1 min; CAS no: 82112230; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ohie, T.; Fu, X.; Iga, M.; Kimura, M.; Yamaguchi, S., Gas chromatography-mass spectrometry with tert .-butyldimethylsilyl derivatization: use of the simplified sample preparations and the automated data system to screen for organic acidemias, J. Chromatogr. B, 746, 2000, 63-73.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 367.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 161.3±24.1 °C
Index of Refraction: 1.433
Molar Refractivity: 130.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 9.07
ACD/LogD (pH 5.5): 8.00
ACD/BCF (pH 5.5): 703841.81
ACD/KOC (pH 5.5): 533571.25
ACD/LogD (pH 7.4): 8.00
ACD/BCF (pH 7.4): 703841.81
ACD/KOC (pH 7.4): 533571.25
Polar Surface Area: 28 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 22.0±3.0 dyne/cm
Molar Volume: 502.0±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) =  8.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000137  (Modified Grain method)
    Subcooled liquid VP: 0.000472 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.083e-005
       log Kow used: 8.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.542E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.86  (KowWin est)
  Log Kaw used:  -0.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0113
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6018  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7600  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3245
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4741
 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):  0.0629 Pa (0.000472 mm Hg)
  Log Koa (Koawin est  ): 9.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E-005 
       Octanol/air (Koa) model:  0.000247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00172 
       Mackay model           :  0.0038 
       Octanol/air (Koa) model:  0.0194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3224 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.714E+006
      Log Koc:  6.757 

 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 = 2.269 (BCF = 185.6)
       log Kow used: 8.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.0176 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.197  hours
    Half-Life from Model Lake :      198.8  hours   (8.285 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0306          7.48         1000       
   Water     0.752           4.32e+003    1000       
   Soil      39.2            8.64e+003    1000       
   Sediment  60              3.89e+004    0          
     Persistence Time: 1.06e+004 hr




                    

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