ChemSpider 2D Image | Trimethylsilyl 1-(trimethylsilyl)-2-piperidinecarboxylate | C12H27NO2Si2

Trimethylsilyl 1-(trimethylsilyl)-2-piperidinecarboxylate

  • Molecular FormulaC12H27NO2Si2
  • Average mass273.519 Da
  • Monoisotopic mass273.158020 Da
  • ChemSpider ID461877

More details:






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

1-(Triméthylsilyl)-2-pipéridinecarboxylate de triméthylsilyle [French] [ACD/IUPAC Name]
2-Piperidinecarboxylic acid, 1-(trimethylsilyl)-, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl 1-(trimethylsilyl)-2-piperidinecarboxylate [ACD/IUPAC Name]
Trimethylsilyl-1-(trimethylsilyl)-2-piperidincarboxylat [German] [ACD/IUPAC Name]
2-Piperidinecarboxylic acid, N-trimethylsilyl-, trimethylsilyl ester
55255-44-2 [RN]
Pipecolic acid (N,O-diTMS)
Pipecolinic acid, (2TMS)
Pipecolinic acid, bis-TMS
  • Gas Chromatography
    • Retention Index (Kovats):

      1378 (estimated with error: 89) NIST Spectra mainlib_333134, replib_30791, replib_141491, replib_153531
    • Retention Index (Linear):

      1367 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 10 K/min; Start T: 100 C; End T: 325 C; CAS no: 55255442; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Linear RI; Authors: Butts, W.C., Two-Column Gas Chromatography of Trimethylsilyl Derivatives of Biochemically Significant Compounds, Anal. Biochemistry, 46, 1972, 187-199.) NIST Spectra nist ri
      1360.4 (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: 55255442; 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
      1366.4 (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: 55255442; 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: 0.9±0.1 g/cm3
Boiling Point: 283.2±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 125.1±24.3 °C
Index of Refraction: 1.456
Molar Refractivity: 78.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.85
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 4.49
ACD/KOC (pH 7.4): 32.42
Polar Surface Area: 30 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 25.5±5.0 dyne/cm
Molar Volume: 289.8±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0051  (Modified Grain method)
    Subcooled liquid VP: 0.0102 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):  6.235
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.68E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.944E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -2.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6173
   Biowin2 (Non-Linear Model)     :   0.2941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5947  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0078
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0820
 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):  1.36 Pa (0.0102 mm Hg)
  Log Koa (Koawin est  ): 6.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-006 
       Octanol/air (Koa) model:  8.57E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-005 
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  6.86E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7002 E-12 cm3/molecule-sec
      Half-Life =     0.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1667
      Log Koc:  3.222 

 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 = 2.408 (BCF = 255.8)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.68E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       14.3  hours
    Half-Life from Model Lake :      294.6  hours   (12.28 days)

 Removal In Wastewater Treatment:
    Total removal:              34.07  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.13  percent
    Total to Air:                2.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.565           11.3         1000       
   Water     13.6            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  3.53            8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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