ChemSpider 2D Image | Methyl N-(trimethylsilyl)leucinate | C10H23NO2Si

Methyl N-(trimethylsilyl)leucinate

  • Molecular FormulaC10H23NO2Si
  • Average mass217.381 Da
  • Monoisotopic mass217.149811 Da
  • ChemSpider ID481146

More details:

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

Leucine, N-(trimethylsilyl)-, methyl ester [ACD/Index Name]
Methyl 4-methyl-2-[(trimethylsilyl)amino]pentanoate
Methyl N-(trimethylsilyl)leucinate [ACD/IUPAC Name]
Methyl-N-(trimethylsilyl)leucinat [German] [ACD/IUPAC Name]
N-(Triméthylsilyl)leucinate de méthyle [French] [ACD/IUPAC Name]
Trimethylsilylleucine, methyl ester
68835-83-6 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 210.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 81.3±19.8 °C
Index of Refraction: 1.428
Molar Refractivity: 62.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.42
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 1.04
ACD/KOC (pH 7.4): 7.73
Polar Surface Area: 38 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 24.0±3.0 dyne/cm
Molar Volume: 242.4±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.113  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  222.3
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  246.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.454E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -3.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8182
   Biowin2 (Non-Linear Model)     :   0.9820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8590  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7631  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3597
   Biowin6 (MITI Non-Linear Model):   0.2774
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2248
 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):  14 Pa (0.105 mm Hg)
  Log Koa (Koawin est  ): 6.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-007 
       Octanol/air (Koa) model:  4.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-006 
       Mackay model           :  1.71E-005 
       Octanol/air (Koa) model:  3.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6796 E-12 cm3/molecule-sec
      Half-Life =     0.916 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  329.9
      Log Koc:  2.518 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.287 (BCF = 19.36)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      155.4  hours   (6.474 days)
    Half-Life from Model Lake :       1819  hours   (75.78 days)

 Removal In Wastewater Treatment:
    Total removal:               3.65  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.23  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.8             22           1000       
   Water     26.5            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.21            3.24e+003    0          
     Persistence Time: 452 hr

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