Tris(trimethylsilyl)amine C9H27NSi3 structure – Flashcards

Flashcard maker : Kenneth McQuaid

Molecular Formula C9H27NSi3
Average mass 233.574 Da
Density 0.8±0.1 g/cm3
Boiling Point 189.8±0.0 °C at 760 mmHg
Flash Point 75.9±22.6 °C
Molar Refractivity 73.6±0.3 cm3
Polarizability 29.2±0.5 10-24cm3
Surface Tension 17.2±3.0 dyne/cm
Molar Volume 291.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Gravity:

      0.863 g/mL Fluorochem
      0.863 g/l Fluorochem S21225
  • Miscellaneous
    • Safety:

      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B23102
  • Gas Chromatography
    • Retention Index (Kovats):

      695 (estimated with error: 89) NIST Spectra mainlib_150459

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

Density: 0.8±0.1 g/cm3
Boiling Point: 189.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 75.9±22.6 °C
Index of Refraction: 1.419
Molar Refractivity: 73.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 14.73
ACD/KOC (pH 5.5): 31.39
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 14.73
ACD/KOC (pH 7.4): 31.39
Polar Surface Area: 3 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 17.2±3.0 dyne/cm
Molar Volume: 291.6±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) = 4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 139.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): -54.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.43 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7.195
 log Kow used: 4.22 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0034319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.36E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.747E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.22 (KowWin est)
 Log Kaw used: -1.749 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.969
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6363
 Biowin2 (Non-Linear Model) : 0.4236
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6830 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5107 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0209
 Biowin6 (MITI Non-Linear Model): 0.0172
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1199
 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): 788 Pa (5.91 mm Hg)
 Log Koa (Koawin est ): 5.969
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.81E-009 
 Octanol/air (Koa) model: 2.29E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.38E-007 
 Mackay model : 3.05E-007 
 Octanol/air (Koa) model: 1.83E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.3464 E-12 cm3/molecule-sec
 Half-Life = 7.944 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 95.330 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.21E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2997
 Log Koc: 3.477 

 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 = 2.552 (BCF = 356.6)
 log Kow used: 4.22 (estimated)

 Volatilization from Water:
 Henry LC: 0.000436 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.612 hours
 Half-Life from Model Lake : 167.6 hours (6.981 days)

 Removal In Wastewater Treatment:
 Total removal: 48.42 percent
 Total biodegradation: 0.37 percent
 Total sludge adsorption: 38.38 percent
 Total to Air: 9.68 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.57 191 1000 
 Water 9.88 900 1000 
 Soil 82.7 1.8e+003 1000 
 Sediment 3.89 8.1e+003 0 
 Persistence Time: 1.02e+003 hr


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