ChemSpider 2D Image | Trimethylsilyl 5-oxo-1-(trimethylsilyl)prolinate | C11H23NO3Si2

Trimethylsilyl 5-oxo-1-(trimethylsilyl)prolinate

  • Molecular FormulaC11H23NO3Si2
  • Average mass273.476 Da
  • Monoisotopic mass273.121643 Da
  • ChemSpider ID515968

More details:






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

5-Oxo-1-(triméthylsilyl)prolinate de triméthylsilyle [French] [ACD/IUPAC Name]
Proline, 5-oxo-1-(trimethylsilyl)-, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl 5-oxo-1-(trimethylsilyl)prolinate [ACD/IUPAC Name]
Trimethylsilyl-5-oxo-1-(trimethylsilyl)prolinat [German] [ACD/IUPAC Name]
(2S)-2-Pyrrolidone-5-carboxylic acid, N-trimethylsilyl, trimethylsilyl ester
L-Proline, 5-oxo-1-(trimethylsilyl)-, trimethylsilyl ester [ACD/Index Name]
N,O-Bis-(trimethylsilyl)-2-pyrrolidone carboxylic acid
Pyroglutamic acid, (N,O-TMS)
Pyroglutamic acid, bis(trimethylsilyl)-
Pyroglutamic acid, di(trimethylsilyl)-
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      1466 (estimated with error: 89) NIST Spectra mainlib_283865, mainlib_333169, replib_293176, replib_24195, replib_71660, replib_292696
    • Retention Index (Linear):

      1520.7 (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: 30274772; 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
      1524.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; Heat rate: 40 K/min; Start T: 70 C; End T: 320 C; End time: 2 min; Start time: 2 min; CAS no: 30274772; Active phase: DB-5MS; Phase thickness: 0.18 um; Data type: Linear RI; Authors: Jonsson, P.; Johansson, A.I.; Gullberg, J.; Trygg, J.; Jiye, A.; Grung, B.; Marklund, S.; Sjostrom, M.; Antti, H.; Moritz, T., High-throughput data analysis for detecting and identifying differences between samples in GC/MS-based metabolomic analyses, Anal. Chem., 77, 2005, 5635-5642.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 285.4±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 126.4±24.3 °C
Index of Refraction: 1.461
Molar Refractivity: 74.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.89
ACD/KOC (pH 5.5): 555.02
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.89
ACD/KOC (pH 7.4): 555.02
Polar Surface Area: 47 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 26.9±5.0 dyne/cm
Molar Volume: 270.5±5.0 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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000481 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):  45.08
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  302.54 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 :   6.43E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.897E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -5.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6173
   Biowin2 (Non-Linear Model)     :   0.2943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0471
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1581
 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):  0.0641 Pa (0.000481 mm Hg)
  Log Koa (Koawin est  ): 8.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.68E-005 
       Octanol/air (Koa) model:  0.0001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00169 
       Mackay model           :  0.00373 
       Octanol/air (Koa) model:  0.00794 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2575 E-12 cm3/molecule-sec
      Half-Life =     0.503 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  307.2
      Log Koc:  2.487 

 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 = 1.633 (BCF = 42.99)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.506E+004  hours   (627.5 days)
    Half-Life from Model Lake : 1.644E+005  hours   (6851 days)

 Removal In Wastewater Treatment:
    Total removal:               5.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.239           12.1         1000       
   Water     16.1            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.392           8.1e+003     0          
     Persistence Time: 1.3e+003 hr




                    

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