ChemSpider 2D Image | N,O-Bis-(trimethylsilyl)-3-amino-2-methylpropionic acid | C10H25NO2Si2

N,O-Bis-(trimethylsilyl)-3-amino-2-methylpropionic acid

  • Molecular FormulaC10H25NO2Si2
  • Average mass247.482 Da
  • Monoisotopic mass247.142380 Da
  • ChemSpider ID494135

More details:






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

2-Méthyl-3-[(triméthylsilyl)amino]propanoate de triméthylsilyle [French] [ACD/IUPAC Name]
N,O-Bis-(trimethylsilyl)-3-amino-2-methylpropionic acid
Propanoic acid, 2-methyl-3-[(trimethylsilyl)amino]-, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl 2-methyl-3-[(trimethylsilyl)amino]propanoate [ACD/IUPAC Name]
Trimethylsilyl-2-methyl-3-[(trimethylsilyl)amino]propanoat [German] [ACD/IUPAC Name]
β-Amino isobutyric acid, bis(trimethylsilyl)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 226.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 90.6±22.6 °C
Index of Refraction: 1.426
Molar Refractivity: 71.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.36
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.44
Polar Surface Area: 38 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 21.5±3.0 dyne/cm
Molar Volume: 277.8±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0896  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  27.84
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  451.63 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 :   3.00E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.048E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -3.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6297
   Biowin2 (Non-Linear Model)     :   0.3762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6523  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4907  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0225
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1392
 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):  11.2 Pa (0.0842 mm Hg)
  Log Koa (Koawin est  ): 7.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E-007 
       Octanol/air (Koa) model:  5.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.65E-006 
       Mackay model           :  2.14E-005 
       Octanol/air (Koa) model:  0.000451 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4886 E-12 cm3/molecule-sec
      Half-Life =     0.856 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.55E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  577.6
      Log Koc:  2.762 

 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 = 1.954 (BCF = 89.88)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  3E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      308.6  hours   (12.86 days)
    Half-Life from Model Lake :       3499  hours   (145.8 days)

 Removal In Wastewater Treatment:
    Total removal:              12.08  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.76  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.708           20.6         1000       
   Water     17.9            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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