ChemSpider 2D Image | Bis(trimethylsilyl) 2-[(trimethylsilyl)amino]hexanedioate | C15H35NO4Si3

Bis(trimethylsilyl) 2-[(trimethylsilyl)amino]hexanedioate

  • Molecular FormulaC15H35NO4Si3
  • Average mass377.699 Da
  • Monoisotopic mass377.187378 Da
  • ChemSpider ID481488

More details:






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

2-[(Triméthylsilyl)amino]hexanedioate de bis(triméthylsilyle) [French] [ACD/IUPAC Name]
Bis(trimethylsilyl) 2-[(trimethylsilyl)amino]hexanedioate [ACD/IUPAC Name]
Bis(trimethylsilyl)-2-[(trimethylsilyl)amino]hexandioat [German] [ACD/IUPAC Name]
Hexanedioic acid, 2-[(trimethylsilyl)amino]-, bis(trimethylsilyl) ester [ACD/Index Name]
2-Aminoadipic acid, (3TMS)
2-Aminoadipic acid, N-(trimethylsilyl)-, bis(trimethylsilyl) ester
Hexanedioic acid, α-amino, N,O,O-tris-TMS
Hexanedioic acid, α-amino-, tri(trimethylsilyl)-
N,O,O'-Tris-(trimethylsilyl)-2-aminoadipic acid
α-Aminoadipic acid triTMS
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      1711 (estimated with error: 89) NIST Spectra mainlib_333669, replib_75122
    • Retention Index (Normal Alkane):

      1744 (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: 4 K/min; Start T: 70 C; End T: 280 C; End time: 3 min; Start time: 3 min; CAS no: 66434502; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, B.Y.; Yanamandra, K.; Thurmon, T.F., Quantitative estimation of organic analytes with a capillary column, Am. Clin. Lab., , 2002, 30-34.) NIST Spectra nist ri
    • Retention Index (Linear):

      1694 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 66434502; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) 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: 313.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 143.1±25.1 °C
Index of Refraction: 1.438
Molar Refractivity: 104.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 1.35
ACD/KOC (pH 5.5): 5.84
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 12.29
ACD/KOC (pH 7.4): 53.35
Polar Surface Area: 65 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 23.7±3.0 dyne/cm
Molar Volume: 399.5±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00111  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1373
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.837 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 :   3.55E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.018E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -3.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5677
   Biowin2 (Non-Linear Model)     :   0.0867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3645  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3103
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0321
 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):  0.148 Pa (0.00111 mm Hg)
  Log Koa (Koawin est  ): 9.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-005 
       Octanol/air (Koa) model:  0.000301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000732 
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.0235 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4080 E-12 cm3/molecule-sec
      Half-Life =     0.938 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.251 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2912
      Log Koc:  3.464 

 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 = 3.345 (BCF = 2211)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      322.5  hours   (13.44 days)
    Half-Life from Model Lake :       3681  hours   (153.4 days)

 Removal In Wastewater Treatment:
    Total removal:              84.20  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.46  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.492           22.5         1000       
   Water     9.35            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  36.3            8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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