tert-Butyldimethylamine C6H15N structure – Flashcards

Flashcard maker : Ruth Blanco

Molecular Formula C6H15N
Average mass 101.190 Da
Density 0.8±0.1 g/cm3
Boiling Point 75.7±8.0 °C at 760 mmHg
Flash Point -11.0±8.5 °C
Molar Refractivity 33.5±0.3 cm3
Polarizability 13.3±0.5 10-24cm3
Surface Tension 21.9±3.0 dyne/cm
Molar Volume 134.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      88-90 °C Matrix Scientific
      88-90 °C Matrix Scientific 007578
  • Miscellaneous
    • Safety:

      CORROSIVE Matrix Scientific 007578
  • Gas Chromatography
    • Retention Index (Kovats):

      582 (estimated with error: 83) NIST Spectra mainlib_125409
      693 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 100 C; CAS no: 918025; Active phase: Apiezon; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Kapustin, Yu.P., Gas chromatographic separation of tertiary isoaliphatic amines on supports treated with trisodium phosphate, Zh. Anal. Khim., 31, 1976, 764-768.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 75.7±8.0 °C at 760 mmHg
Vapour Pressure: 103.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.7±3.0 kJ/mol
Flash Point: -11.0±8.5 °C
Index of Refraction: 1.412
Molar Refractivity: 33.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): -1.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 3 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 21.9±3.0 dyne/cm
Molar Volume: 134.9±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) = 1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 70.85 (Adapted Stein & Brown method)
 Melting Pt (deg C): -76.59 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 127 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7.519e+004
 log Kow used: 1.40 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.0839e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.54E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.249E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.40 (KowWin est)
 Log Kaw used: -2.457 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.857
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3102
 Biowin2 (Non-Linear Model) : 0.0852
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5086 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2603 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3959
 Biowin6 (MITI Non-Linear Model): 0.3232
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9709
 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): 1.65E+004 Pa (124 mm Hg)
 Log Koa (Koawin est ): 3.857
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.81E-010 
 Octanol/air (Koa) model: 1.77E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.55E-009 
 Mackay model : 1.45E-008 
 Octanol/air (Koa) model: 1.41E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 69.0314 E-12 cm3/molecule-sec
 Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.859 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.05E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 65.46
 Log Koc: 1.816 

 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 = 0.379 (BCF = 2.391)
 log Kow used: 1.40 (estimated)

 Volatilization from Water:
 Henry LC: 8.54E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.923 hours
 Half-Life from Model Lake : 170.8 hours (7.116 days)

 Removal In Wastewater Treatment:
 Total removal: 6.12 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 percent
 Total to Air: 4.25 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.777 3.72 1000 
 Water 45.2 900 1000 
 Soil 53.9 1.8e+003 1000 
 Sediment 0.109 8.1e+003 0 
 Persistence Time: 395 hr




 

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