ChemSpider 2D Image | Bis(trimethylsilyl) 3-methylpentanedioate | C12H26O4Si2

Bis(trimethylsilyl) 3-methylpentanedioate

  • Molecular FormulaC12H26O4Si2
  • Average mass290.503 Da
  • Monoisotopic mass290.136963 Da
  • ChemSpider ID455021

More details:

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

3-Méthylpentanedioate de bis(triméthylsilyle) [French] [ACD/IUPAC Name]
Bis(trimethylsilyl) 3-methylpentanedioate [ACD/IUPAC Name]
Bis(trimethylsilyl)-3-methylpentandioat [German] [ACD/IUPAC Name]
Pentanedioic acid, 3-methyl-, bis(trimethylsilyl) ester [ACD/Index Name]
3-METHYLGLUTARIC ACID BIS(TRIMETHYLSILYL)ESTER
3-METHYLGLUTARIC ACID DI-TMS
3-Methylglutaric acid, bis(trimethylsilyl ester)I
3-Methylglutaric acid, bis(trimethylsilyl)-, ester
3-Methylglutaric acid, bis-TMS ester
3-Methylglutaric acid, di(trimethylsilyl) ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1305 (estimated with error: 89) NIST Spectra mainlib_23991, replib_141409, replib_281732
      1413 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 160 C; CAS no: 55517414; Active phase: OV-1; Carrier gas: N2; Substrate: Chromosorb G (100-120 mesh); Data type: Kovats RI; Authors: Petersson, G., Retention Data in GLC Analysis; Carbohydrate-Related Hydroxy Carboxylic and Dicarboxylic Acids as Trimethylsilyl Derivatives, J. Chromatogr. Sci., 15, 1977, 245-255.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1431 (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: 55517414; 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., 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: 55517414; 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):

      1450 (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: 55517414; 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
      1417 (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: 55517414; 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
      1424 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 10 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 270 C; CAS no: 55517414; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.17 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
      1418 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 280 C; End time: 5 min; Start time: 0.5 min; CAS no: 55517414; Active phase: CP Sil 5 CB; Carrier gas: N2; Data type: Linear RI; Authors: Wurth, C.; Kumps, A.; Mardens, Y., Urinary organic acids: Retention indices on two capillary gas chromatography columns, J. Chromatogr., 491, 1989, 186-192.) NIST Spectra nist ri
      1416 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 55517414; Active phase: DB-1; Carrier gas: He; Data type: Linear RI; Authors: Tsai, M.Y.; Oliphant, C.; Josephson, M.W., Identification of Metabolites Diagnostic for Organic Acidurias by Simultaneous Dual-Column Capillary Gas Chromatography, J. Chromatogr., 341, 1985, 1-10.) NIST Spectra nist ri
      1419 (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: 55517414; 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: 55517414; 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
      1426 (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: 55517414; 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
      1431 (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: 55517414; 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: 1.0±0.1 g/cm3
Boiling Point: 273.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 99.3±18.2 °C
Index of Refraction: 1.428
Molar Refractivity: 78.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.45
ACD/KOC (pH 5.5): 1168.22
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.45
ACD/KOC (pH 7.4): 1168.22
Polar Surface Area: 53 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 23.8±3.0 dyne/cm
Molar Volume: 305.4±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0365  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9806
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1029 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 :   3.44E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.423E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -1.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6092
   Biowin2 (Non-Linear Model)     :   0.2467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1011
   Biowin6 (MITI Non-Linear Model):   0.0069
 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):  4.71 Pa (0.0353 mm Hg)
  Log Koa (Koawin est  ): 6.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E-007 
       Octanol/air (Koa) model:  1.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.3E-005 
       Mackay model           :  5.1E-005 
       Octanol/air (Koa) model:  0.000101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7122 E-12 cm3/molecule-sec
      Half-Life =     2.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  261.8
      Log Koc:  2.418 

 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 = 3.044 (BCF = 1107)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.000344 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4.64  hours
    Half-Life from Model Lake :      193.5  hours   (8.064 days)

 Removal In Wastewater Treatment:
    Total removal:              74.39  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    70.42  percent
    Total to Air:                3.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.8             54.5         1000       
   Water     8.77            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  14.8            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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