N-Ethylbutylamine C6H15N structure

Flashcard maker : Robert May

Molecular Formula C6H15N
Average mass 101.190 Da
Density 0.7±0.1 g/cm3
Boiling Point 108.5±0.0 °C at 760 mmHg
Flash Point 18.3±0.0 °C
Molar Refractivity 33.4±0.3 cm3
Polarizability 13.3±0.5 10-24cm3
Surface Tension 23.0±3.0 dyne/cm
Molar Volume 136.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -78 °C Jean-Claude Bradley Open Melting Point Dataset 17639
    • Experimental Boiling Point:

      110 °C Alfa Aesar
      109 °C Arkema
      [ARK33]
      110 °C Alfa Aesar B22881
      108 °C (Literature) LabNetwork LN00239080
    • Experimental LogP:

      1.695 Vitas-M STL164348
    • Experimental Flash Point:

      12 °C Alfa Aesar
      12 °C Alfa Aesar
      12 °F (-11.1111 °C)
      Alfa Aesar B22881
      18 °C LabNetwork LN00239080
    • Experimental Gravity:

      0.74 g/mL Arkema
      [ARK33]
      0.74 g/mL Alfa Aesar B22881
    • Experimental Refraction Index:

      1.405 Alfa Aesar B22881
  • Miscellaneous
    • Safety:

      11/22/1934 Alfa Aesar B22881
      11/22/1934 12:00:00 AM Alfa Aesar B22881
      11-22-34 Alfa Aesar B22881
      16-26-36/37/39-45 Alfa Aesar B22881
      3 Alfa Aesar B22881
      Danger Alfa Aesar B22881
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar B22881
      H225-H314-H302 Alfa Aesar B22881
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B22881
  • Gas Chromatography
    • Retention Index (Kovats):

      816 (estimated with error: 83) NIST Spectra mainlib_233610, replib_1138, replib_290895
      753 (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: 13360639; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromosorb GAW; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, N.L.; Svetlova, N.I.; Grigor’eva, D.N., Gas-chromatographic separation of secondary normal alphatic amines, J. Anal. Chem. USSR (Engl. Transl.), 35(10), 1980, 1280-1285, In original 1976-1981.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      744 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 13360639; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Dependence of Gas Chromatographic Retention Indices on Dynamics Molecular Characteristics, Zh. Fiz. Khim., 73(5), 1999, 905-910, In original 905-910.) 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: 108.5±0.0 °C at 760 mmHg
Vapour Pressure: 25.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.0±0.0 kJ/mol
Flash Point: 18.3±0.0 °C
Index of Refraction: 1.405
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): -1.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 136.4±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) = 1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 116.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): -54.28 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 27.1 (Mean VP of Antoine & Grain methods)
 MP (exp database): -78 deg C
 BP (exp database): 107.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.486e+004
 log Kow used: 1.79 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 39761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.17E-005 atm-m3/mole
 Group Method: 5.23E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.035E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.79 (KowWin est)
 Log Kaw used: -2.675 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.465
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9616
 Biowin2 (Non-Linear Model) : 0.9893
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2983 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0141 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6429
 Biowin6 (MITI Non-Linear Model): 0.7459
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6405
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.41E+003 Pa (25.6 mm Hg)
 Log Koa (Koawin est ): 4.465
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.79E-010 
 Octanol/air (Koa) model: 7.16E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.17E-008 
 Mackay model : 7.03E-008 
 Octanol/air (Koa) model: 5.73E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 85.2667 E-12 cm3/molecule-sec
 Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.505 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.1E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 155.1
 Log Koc: 2.191 

 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 = 0.680 (BCF = 4.783)
 log Kow used: 1.79 (estimated)

 Volatilization from Water:
 Henry LC: 5.23E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 12.29 hours
 Half-Life from Model Lake : 218.4 hours (9.1 days)

 Removal In Wastewater Treatment:
 Total removal: 4.76 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.95 percent
 Total to Air: 2.72 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.743 3.01 1000 
 Water 34.2 208 1000 
 Soil 65 416 1000 
 Sediment 0.0908 1.87e+003 0 
 Persistence Time: 230 hr




 

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