Found 24 results

Search term: MF = 'C_{11}H_{26}O_{3}Si_{2}'
ChemSpider 2D Image | Trimethylsilyl 4-[(trimethylsilyl)oxy]pentanoate | C11H26O3Si2

Trimethylsilyl 4-[(trimethylsilyl)oxy]pentanoate

  • Molecular FormulaC11H26O3Si2
  • Average mass262.493 Da
  • Monoisotopic mass262.142059 Da
  • ChemSpider ID460750

More details:

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

4-[(Triméthylsilyl)oxy]pentanoate de triméthylsilyle [French] [ACD/IUPAC Name]
Pentanoic acid, 4-[(trimethylsilyl)oxy]-, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl 4-[(trimethylsilyl)oxy]pentanoate [ACD/IUPAC Name]
Trimethylsilyl-4-[(trimethylsilyl)oxy]pentanoat [German] [ACD/IUPAC Name]
4-Hydroxyvaleric acid, di-TMS
4-Trimethylsiloxy(trimethylsilyl)valerate
4-Trimethylsilyloxy(trimethylsilyl)valerate

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1114 (estimated with error: 89) NIST Spectra mainlib_79462

    • Retention Index (Normal Alkane):

      1265 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 50 C; End T: 300 C; CAS no: 72101101; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Isidorov, V.A.; Kotowska, U.; Vinogorova, V.T., GC Identification of organic compounds based on partition coefficients of their TMS derivatives in a hexane-acetonitrile system and retention indices, Anal. Sci., 21(12), 2005, 1483-1489.) NIST Spectra nist ri

    • Retention Index (Linear):

      1265 (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: 72101101; 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: 0.9±0.1 g/cm3
Boiling Point: 245.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 84.9±18.2 °C
Index of Refraction: 1.421
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 251.41
ACD/KOC (pH 5.5): 1818.87
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 251.41
ACD/KOC (pH 7.4): 1818.87
Polar Surface Area: 36 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 21.7±3.0 dyne/cm
Molar Volume: 291.8±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0761  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.587
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4647.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.016E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -1.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6226
   Biowin2 (Non-Linear Model)     :   0.3277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6191  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0178
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1652
 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):  9.59 Pa (0.0719 mm Hg)
  Log Koa (Koawin est  ): 5.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E-007 
       Octanol/air (Koa) model:  1.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.13E-005 
       Mackay model           :  2.5E-005 
       Octanol/air (Koa) model:  1.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3899 E-12 cm3/molecule-sec
      Half-Life =     0.615 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1389
      Log Koc:  3.143 

 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 = 2.809 (BCF = 643.5)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.00169 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.215  hours
    Half-Life from Model Lake :        160  hours   (6.667 days)

 Removal In Wastewater Treatment:
    Total removal:              70.54  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    52.02  percent
    Total to Air:               18.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.937           14.8         1000       
   Water     8.48            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  7.29            8.1e+003     0          
     Persistence Time: 988 hr

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