ChemSpider 2D Image | Trimethylsilyl 4-[(trimethylsilyl)oxy]butanoate | C10H24O3Si2

Trimethylsilyl 4-[(trimethylsilyl)oxy]butanoate

  • Molecular FormulaC10H24O3Si2
  • Average mass248.467 Da
  • Monoisotopic mass248.126404 Da
  • ChemSpider ID512876

More details:






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

4-[(Triméthylsilyl)oxy]butanoate de triméthylsilyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(trimethylsilyl)oxy]-, trimethylsilyl ester [ACD/Index Name]
Butyric acid, 4-(trimethylsiloxy)-, trimethylsilyl ester
Trimethylsilyl 4-[(trimethylsilyl)oxy]butanoate [ACD/IUPAC Name]
Trimethylsilyl-4-[(trimethylsilyl)oxy]butanoat [German] [ACD/IUPAC Name]
4-Hydroxybutyric acid, (2TMS)-
4-Hydroxybutyric acid, diTMS
55133-95-4 [RN]
Butanoic acid, 4-hydroxy, bis-TMS
BUTANOIC ACID,4-TRIMETHYLSILOXY,TRIMETHYLSILYL ESTER
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  • Gas Chromatography
    • Retention Index (Kovats):

      1078 (estimated with error: 89) NIST Spectra mainlib_150243, replib_30836, replib_79570, replib_379120
    • Retention Index (Normal Alkane):

      1246 (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: 4 K/min; Start T: 70 C; End T: 280 C; End time: 3 min; Start time: 3 min; CAS no: 55133954; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, B.Y.; Yanamandra, K.; Thurmon, T.F., Quantitative estimation of organic analytes with a capillary column, Am. Clin. Lab., , 2002, 30-34.) NIST Spectra nist ri
    • Retention Index (Linear):

      1230 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.15 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 90 C; End T: 270 C; End time: 7 min; Start time: 1 min; CAS no: 55133954; Active phase: CP Sil 5 CB; Phase thickness: 0.12 um; Data type: Linear RI; Authors: Halket, J.N.; Przyborowska, A.; Stein, S.E.; Mallard, W.G.; Down, S.; Chalmers, R., Deconvolution gas chromatography / mass spectrometry of urinary organic acids - potential for pattern recognition and automated identification of metabolic disorders, Rapid Commun. Mass spectrom., 13, 1999, 279-284.) NIST Spectra nist ri
      1234 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 290 C; CAS no: 55133954; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Hoffmann, G.; Aramaki, S.; Blum-Hoffmann, E.; Nyhan, W.L.; Sweetman, L., Quantitative analysis for organic acids in biological samples: batch isolation followed by gas chromatographic-mass spectrometric analysis, Clin. Chem., 35(4), 1989, 587-595.) NIST Spectra nist ri
      1238 (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: 4 K/min; Start T: 100 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 55133954; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Kimura, M.; Yamamoto, T.; Yamaguchi, S., Automated metabolic profiling and interpretation of GC/MS data for organic acidemia screening: a personal computer-based system, Tohoku J. Exp. Med., 188, 1999, 317-334.) 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: 230.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 77.3±18.2 °C
Index of Refraction: 1.418
Molar Refractivity: 69.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 134.60
ACD/KOC (pH 5.5): 1163.01
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 134.60
ACD/KOC (pH 7.4): 1163.01
Polar Surface Area: 36 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 21.6±3.0 dyne/cm
Molar Volume: 274.9±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.112  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.042
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9039.8 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 :   1.27E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.200E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -1.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6293
   Biowin2 (Non-Linear Model)     :   0.3729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6501  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4893  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1237
   Biowin6 (MITI Non-Linear Model):   0.0376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4366
 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):  13.9 Pa (0.104 mm Hg)
  Log Koa (Koawin est  ): 5.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-007 
       Octanol/air (Koa) model:  6.53E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-006 
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  5.23E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2824 E-12 cm3/molecule-sec
      Half-Life =     0.871 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.450 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  857.7
      Log Koc:  2.933 

 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 = 2.487 (BCF = 306.9)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.00127 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.335  hours
    Half-Life from Model Lake :      157.6  hours   (6.569 days)

 Removal In Wastewater Treatment:
    Total removal:              54.92  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    32.02  percent
    Total to Air:               22.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.38            20.9         1000       
   Water     9.49            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.11            8.1e+003     0          
     Persistence Time: 912 hr




                    

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