N-Methyl-2-butanamine C5H13N structure – Flashcards

Flashcard maker : Brad Bledsoe
Molecular Formula C5H13N
Average mass 87.163 Da
Density 0.7±0.1 g/cm3
Boiling Point 78.5±0.0 °C at 760 mmHg
Flash Point -18.6±9.3 °C
Molar Refractivity 28.8±0.3 cm3
Polarizability 11.4±0.5 10-24cm3
Surface Tension 20.7±3.0 dyne/cm
Molar Volume 120.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      78.5 °C Arkema
      [ARK22]
    • Experimental Gravity:

      0.725 g/mL Arkema
      [ARK22]
  • Gas Chromatography
    • Retention Index (Kovats):

      653 (estimated with error: 83) NIST Spectra mainlib_634
      652 (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: 7713691; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromosorb GAW; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Svetlova, N.I.; Grigor’eva, D.N.; Terenina, M.B.; Gutnik, S.B., Gas-chromatographic behavior of secondary isoaliphatic and alicyclic amines, J. Anal. Chem. USSR (Engl. Transl.), 36(4), 1981, 501-505, In original 742-747.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 78.5±0.0 °C at 760 mmHg
Vapour Pressure: 92.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.9±3.0 kJ/mol
Flash Point: -18.6±9.3 °C
Index of Refraction: 1.394
Molar Refractivity: 28.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): -2.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 20.7±3.0 dyne/cm
Molar Volume: 120.3±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) = 1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 78.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): -78.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 94 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.153e+005
 log Kow used: 1.23 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.9766e+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 : 3.89E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.351E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.23 (KowWin est)
 Log Kaw used: -2.799 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.029
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8599
 Biowin2 (Non-Linear Model) : 0.9469
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0310 (weeks )
 Biowin4 (Primary Survey Model) : 3.7653 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4861
 Biowin6 (MITI Non-Linear Model): 0.5282
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6348
 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): 1.21E+004 Pa (91.1 mm Hg)
 Log Koa (Koawin est ): 4.029
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.47E-010 
 Octanol/air (Koa) model: 2.62E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.92E-009 
 Mackay model : 1.98E-008 
 Octanol/air (Koa) model: 2.1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 87.9398 E-12 cm3/molecule-sec
 Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.460 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.43E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 73.83
 Log Koc: 1.868 

 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 = 0.245 (BCF = 1.758)
 log Kow used: 1.23 (estimated)

 Volatilization from Water:
 Henry LC: 3.89E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 15.01 hours
 Half-Life from Model Lake : 242 hours (10.08 days)

 Removal In Wastewater Treatment:
 Total removal: 3.95 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 percent
 Total to Air: 2.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.603 2.92 1000 
 Water 42.9 360 1000 
 Soil 56.5 720 1000 
 Sediment 0.091 3.24e+003 0 
 Persistence Time: 304 hr

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