ChemSpider 2D Image | Bis[tert-butyl(dimethyl)silyl] (2Z)-2-butenedioate | C16H32O4Si2

Bis[tert-butyl(dimethyl)silyl] (2Z)-2-butenedioate

  • Molecular FormulaC16H32O4Si2
  • Average mass344.594 Da
  • Monoisotopic mass344.183899 Da
  • ChemSpider ID4518402
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-2-Butènedioate de bis[diméthyl(2-méthyl-2-propanyl)silyle] [French] [ACD/IUPAC Name]
2-Butenedioic acid, bis[(1,1-dimethylethyl)dimethylsilyl] ester, (2Z)- [ACD/Index Name]
Bis[dimethyl(2-methyl-2-propanyl)silyl] (2Z)-2-butenedioate [ACD/IUPAC Name]
Bis[dimethyl(2-methyl-2-propanyl)silyl]-(2Z)-2-butendioat [German] [ACD/IUPAC Name]
Bis[tert-butyl(dimethyl)silyl] (2Z)-2-butenedioate
2-Butenedioic acid (Z)-, bis[(1,1-dimethylethyl)dimethylsilyl] ester
Bis(dimethyl-t-butylsilyl) maleate
Maleic acid, bis(tert-butyldimethylsilyl) ester
Maleic acid, diTBDMS
  • Gas Chromatography
    • Retention Index (Kovats):

      1605 (estimated with error: 89) NIST Spectra mainlib_333771, replib_378453, replib_112427, replib_221690, replib_366664
    • Retention Index (Normal Alkane):

      1745 (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: 60 C; End T: 290 C; Start time: 2 min; CAS no: 104255927; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Paik, M.-J.; Lee, H.-J.; Kim, K.-R., Simultaneous retention index analysis of urinary amino acids and carboxylic acids for graphic recognition of abnormal state, J. Chromatogr. B, 821, 2005, 94-104.) NIST Spectra nist ri
      1770 (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: 60 C; End T: 280 C; CAS no: 104255927; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim, K.-R.; Kim, J.-H.; Park, H.-K., Trace analysis as TBDMS derivatives of organic acids in aqueous samples, J. Korean Chem. Soc., 34(4), 1990, 352-359.) NIST Spectra nist ri
    • Retention Index (Linear):

      1740.3 (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: 104255927; 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
      1789 (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: 104255927; 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: 316.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 120.6±18.7 °C
Index of Refraction: 1.445
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4178.73
ACD/KOC (pH 5.5): 13599.93
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4178.73
ACD/KOC (pH 7.4): 13599.93
Polar Surface Area: 53 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 364.8±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) =  7.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00291  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.002697
       log Kow used: 7.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.892E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.49  (KowWin est)
  Log Kaw used:  -1.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2156
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0134  (months      )
   Biowin4 (Primary Survey Model) :   3.0437  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1613
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7751
 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):  0.388 Pa (0.00291 mm Hg)
  Log Koa (Koawin est  ): 9.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-006 
       Octanol/air (Koa) model:  0.000695 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000279 
       Mackay model           :  0.000618 
       Octanol/air (Koa) model:  0.0527 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5111 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =   9.4421 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.257 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.133 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000449 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1871
      Log Koc:  3.272 

 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 = 4.143 (BCF = 1.39e+004)
       log Kow used: 7.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.000267 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.965  hours
    Half-Life from Model Lake :      220.7  hours   (9.197 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.206           27.5         1000       
   Water     1.45            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.4            1.3e+004     0          
     Persistence Time: 4.63e+003 hr




                    

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