ChemSpider 2D Image | Trimethylsilyl N-(trimethylsilyl)-L-alaninate | C9H23NO2Si2

Trimethylsilyl N-(trimethylsilyl)-L-alaninate

  • Molecular FormulaC9H23NO2Si2
  • Average mass233.455 Da
  • Monoisotopic mass233.126724 Da
  • ChemSpider ID9599684

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Alanine, N-(trimethylsilyl)-, trimethylsilyl ester, l-
L-Alanine, N-(trimethylsilyl)-, trimethylsilyl ester [ACD/Index Name]
N-(Triméthylsilyl)-L-alaninate de triméthylsilyle [French] [ACD/IUPAC Name]
Trimethylsilyl N-(trimethylsilyl)-L-alaninate [ACD/IUPAC Name]
Trimethylsilyl-N-(trimethylsilyl)-L-alaninat [German] [ACD/IUPAC Name]
N-trimethylsilylalanine trimethylsilyl ester

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

Density: 0.9±0.1 g/cm3
Boiling Point: 201.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 75.4±22.6 °C
Index of Refraction: 1.423
Molar Refractivity: 66.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.14
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.09
Polar Surface Area: 38 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 20.9±3.0 dyne/cm
Molar Volume: 261.2±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.238  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  87.27
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1467.1 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 :   4.50E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.377E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -2.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6364
   Biowin2 (Non-Linear Model)     :   0.4240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6833  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0302
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1132
 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):  29.2 Pa (0.219 mm Hg)
  Log Koa (Koawin est  ): 5.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-007 
       Octanol/air (Koa) model:  1.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.71E-006 
       Mackay model           :  8.22E-006 
       Octanol/air (Koa) model:  9.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6579 E-12 cm3/molecule-sec
      Half-Life =     1.607 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  313.2
      Log Koc:  2.496 

 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 = 1.576 (BCF = 37.63)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.44  hours
    Half-Life from Model Lake :        362  hours   (15.08 days)

 Removal In Wastewater Treatment:
    Total removal:               7.57  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  percent
    Total to Air:                2.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.54            38.6         1000       
   Water     17.6            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.366           8.1e+003     0          
     Persistence Time: 950 hr

Click to predict properties on the Chemicalize site


Advertisement