ChemSpider 2D Image | N,N,O-Tris-(trimethylsilyl)-4-aminobutyric acid | C13H33NO2Si3

N,N,O-Tris-(trimethylsilyl)-4-aminobutyric acid

  • Molecular FormulaC13H33NO2Si3
  • Average mass319.663 Da
  • Monoisotopic mass319.181915 Da
  • ChemSpider ID461213

More details:

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

4-[Bis(triméthylsilyl)amino]butanoate de triméthylsilyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[bis(trimethylsilyl)amino]-, trimethylsilyl ester [ACD/Index Name]
N,N,O-Tris-(trimethylsilyl)-4-aminobutyric acid
Trimethylsilyl 4-[bis(trimethylsilyl)amino]butanoate [ACD/IUPAC Name]
Trimethylsilyl-4-[bis(trimethylsilyl)amino]butanoat [German] [ACD/IUPAC Name]
39508-23-1 [RN]
Butanoic acid, 4-amino, O,N,N-tris-TMS
GABA 3TMS
γ-Aminobutyric acid, tri-TMS

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1260 (estimated with error: 89) NIST Spectra mainlib_373158, replib_15082, replib_283828

    • Retention Index (Linear):

      1542 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 39508231; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Maltby, D., Prediction of retention indexes. III. Silylated derivatives of polar compounds, J. Chromatogr., 586, 1991, 113-129.) NIST Spectra nist ri
      1541 (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: 10 K/min; Start T: 100 C; End T: 290 C; End time: 8 min; Start time: 1 min; CAS no: 39508231; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Fu, X.; Iga, M.; Kimura, M.; Yamaguchi, S., Simplified screening for organic acidemia using GC/MS and dried urine filter paper: a study on neonatal mass screening, Early Hum. Dev., 58, 2000, 41-55.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 301.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 136.0±28.4 °C
Index of Refraction: 1.433
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 9.00
ACD/KOC (pH 5.5): 22.06
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 9.00
ACD/KOC (pH 7.4): 22.07
Polar Surface Area: 30 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 21.5±3.0 dyne/cm
Molar Volume: 361.1±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0137  (Modified Grain method)
    Subcooled liquid VP: 0.0138 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):  0.3944
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10507 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 :   1.50E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.461E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -3.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5954
   Biowin2 (Non-Linear Model)     :   0.1779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0869
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1979
 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):  1.84 Pa (0.0138 mm Hg)
  Log Koa (Koawin est  ): 8.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-006 
       Octanol/air (Koa) model:  5.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-005 
       Mackay model           :  0.00013 
       Octanol/air (Koa) model:  0.0043 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7996 E-12 cm3/molecule-sec
      Half-Life =     0.775 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4752
      Log Koc:  3.677 

 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 = 3.247 (BCF = 1766)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      71.61  hours   (2.984 days)
    Half-Life from Model Lake :      931.1  hours   (38.8 days)

 Removal In Wastewater Treatment:
    Total removal:              81.46  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.65  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.496           18.6         1000       
   Water     10.2            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  30.9            8.1e+003     0          
     Persistence Time: 1.49e+003 hr

Click to predict properties on the Chemicalize site


Advertisement