ChemSpider 2D Image | Trimethylsilyl (E)-N-{1-[(trimethylsilyl)oxy]-2-propen-1-ylidene}glycinate | C11H23NO3Si2

Trimethylsilyl (E)-N-{1-[(trimethylsilyl)oxy]-2-propen-1-ylidene}glycinate

  • Molecular FormulaC11H23NO3Si2
  • Average mass273.476 Da
  • Monoisotopic mass273.121643 Da
  • ChemSpider ID456726

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-{1-[(Triméthylsilyl)oxy]-2-propén-1-ylidène}glycinate de triméthylsilyle [French] [ACD/IUPAC Name]
Glycine, N-[1-[(trimethylsilyl)oxy]-2-propen-1-ylidene]-, trimethylsilyl ester, (E)- [ACD/Index Name]
Trimethylsilyl (E)-N-{1-[(trimethylsilyl)oxy]-2-propen-1-ylidene}glycinate [ACD/IUPAC Name]
Trimethylsilyl-(E)-N-{1-[(trimethylsilyl)oxy]-2-propen-1-yliden}glycinat [German] [ACD/IUPAC Name]
Glycine, N-(2-propenoyl), bis-TMS

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

Density: 0.9±0.1 g/cm3
Boiling Point: 250.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 105.4±27.9 °C
Index of Refraction: 1.431
Molar Refractivity: 76.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.87
ACD/KOC (pH 5.5): 1597.19
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 210.38
ACD/KOC (pH 7.4): 1601.09
Polar Surface Area: 48 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 21.3±7.0 dyne/cm
Molar Volume: 297.0±7.0 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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0154  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.8836
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1502.2 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 :   1.25E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.272E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -1.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.322
      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)    :  -0.0310
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1641
 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):  2.05 Pa (0.0154 mm Hg)
  Log Koa (Koawin est  ): 6.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-006 
       Octanol/air (Koa) model:  5.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.28E-005 
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  4.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4871 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.670 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2684
      Log Koc:  3.429 

 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 = 3.173 (BCF = 1490)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.00125 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.462  hours
    Half-Life from Model Lake :      165.5  hours   (6.897 days)

 Removal In Wastewater Treatment:
    Total removal:              81.57  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    73.81  percent
    Total to Air:                7.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.492           8.81         1000       
   Water     7.31            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  17.8            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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