ChemSpider 2D Image | Dimethyl(2-methyl-2-propanyl)silyl N-benzoylglycinate | C15H23NO3Si

Dimethyl(2-methyl-2-propanyl)silyl N-benzoylglycinate

  • Molecular FormulaC15H23NO3Si
  • Average mass293.434 Da
  • Monoisotopic mass293.144714 Da
  • ChemSpider ID536011

More details:

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

Dimethyl(2-methyl-2-propanyl)silyl N-benzoylglycinate [ACD/IUPAC Name]
Dimethyl(2-methyl-2-propanyl)silyl-N-benzoylglycinat [German] [ACD/IUPAC Name]
Glycine, N-benzoyl-, (1,1-dimethylethyl)dimethylsilyl ester [ACD/Index Name]
N-Benzoylglycinate de diméthyl(2-méthyl-2-propanyl)silyle [French] [ACD/IUPAC Name]
Glycine, N-benzoyl-, tert-butyldimethylsilyl ester
Hippuric acid, tert-butyldimethylsilyl ester
tert-Butyl(dimethyl)silyl (benzoylamino)acetate

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1982 (estimated with error: 89) NIST Spectra mainlib_333153, replib_378381, replib_378447, replib_221794

    • Retention Index (Normal Alkane):

      2095 (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: 105041030; 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):

      2113.6 (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: 105041030; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 390.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 190.2±23.2 °C
Index of Refraction: 1.493
Molar Refractivity: 82.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 130.85
ACD/KOC (pH 5.5): 1139.68
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.85
ACD/KOC (pH 7.4): 1139.68
Polar Surface Area: 55 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 284.6±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-007  (Modified Grain method)
    Subcooled liquid VP: 7.65E-006 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):  6.495
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  493.81 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 :   1.01E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.295E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -6.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7622
   Biowin2 (Non-Linear Model)     :   0.8333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3064  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4813  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1260
   Biowin6 (MITI Non-Linear Model):   0.0284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6969
 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):  0.00102 Pa (7.65E-006 mm Hg)
  Log Koa (Koawin est  ): 10.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00294 
       Octanol/air (Koa) model:  0.00451 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.096 
       Mackay model           :  0.19 
       Octanol/air (Koa) model:  0.265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2656 E-12 cm3/molecule-sec
      Half-Life =     1.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  902.2
      Log Koc:  2.955 

 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 = 2.289 (BCF = 194.4)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.93E+004  hours   (4138 days)
    Half-Life from Model Lake : 1.083E+006  hours   (4.514E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0735          27.7         1000       
   Water     11.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.07            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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