N,N-Dimethylbutylamine C6H15N structure

Flashcard maker : Sean Mitchell

C6H15N structure
Molecular Formula C6H15N
Average mass 101.190 Da
Density 0.8±0.1 g/cm3
Boiling Point 95.9±3.0 °C at 760 mmHg
Flash Point -3.9±0.0 °C
Molar Refractivity 33.6±0.3 cm3
Polarizability 13.3±0.5 10-24cm3
Surface Tension 23.4±3.0 dyne/cm
Molar Volume 134.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -60 °C LabNetwork LN00225098
    • Experimental Boiling Point:

      94-95 °C Oxford University Chemical Safety Data (No longer updated) More details
      93-94 °C Arkema
      [ARK39]
      93.3 °C (Literature) LabNetwork LN00225098
    • Experimental Flash Point:

      -5 °C Oxford University Chemical Safety Data (No longer updated) More details
      25 °C LabNetwork LN00225098
    • Experimental Gravity:

      0.721 g/mL Arkema
      [ARK39]
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents, strong acids.Highly flammable – note low flashpoint. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      667 (estimated with error: 83) NIST Spectra mainlib_233692, replib_152672
      696 (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: 927628; 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., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 80 C; CAS no: 927628; Active phase: Apiezon L; Substrate: Chromosorb G AW (80-100 mesh); Data type: Kovats RI; Authors: Zhuravleva, I.L.; Golovnya, R.V.; Terenina, M.B.; Grigorieva, D.N., Gas chromatographic behaviour of some unsymmetrical tertiary amines, Zh. Anal. Khim., 36, 1981, 968-975.) NIST Spectra nist ri
      676.3 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 80 C; CAS no: 927628; Active phase: Apiezon L; Substrate: Chromosorb G AW (80-100 mesh); Data type: Kovats RI; Authors: Zhuravleva, I.L.; Golovnya, R.V.; Terenina, M.B.; Grigorieva, D.N., Gas chromatographic behaviour of some unsymmetrical tertiary amines, Zh. Anal. Khim., 36, 1981, 968-975.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      697 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 927628; 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: 0.8±0.1 g/cm3
Boiling Point: 95.9±3.0 °C at 760 mmHg
Vapour Pressure: 44.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.5±3.0 kJ/mol
Flash Point: -3.9±0.0 °C
Index of Refraction: 1.412
Molar Refractivity: 33.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): -1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.67
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: 23.4±3.0 dyne/cm
Molar Volume: 134.8±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) = 1.51
 Log Kow (Exper. database match) = 1.70
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 95.48 (Adapted Stein & Brown method)
 Melting Pt (deg C): -70.61 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 46.4 (Mean VP of Antoine & Grain methods)
 BP (exp database): 95 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.175e+004
 log Kow used: 1.70 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 44037 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: 3.08E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.480E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.70 (exp database)
 Log Kaw used: -2.457 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.157
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6025
 Biowin2 (Non-Linear Model) : 0.7672
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0191 (weeks )
 Biowin4 (Primary Survey Model) : 3.6828 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4757
 Biowin6 (MITI Non-Linear Model): 0.5278
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7172
 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): 5.91E+003 Pa (44.3 mm Hg)
 Log Koa (Koawin est ): 4.157
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.08E-010 
 Octanol/air (Koa) model: 3.52E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.83E-008 
 Mackay model : 4.06E-008 
 Octanol/air (Koa) model: 2.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 81.9428 E-12 cm3/molecule-sec
 Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.566 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.95E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 97.65
 Log Koc: 1.990 

 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 = 0.609 (BCF = 4.064)
 log Kow used: 1.70 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000308 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.939 hours
 Half-Life from Model Lake : 116.4 hours (4.85 days)

 Removal In Wastewater Treatment:
 Total removal: 14.29 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 12.46 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.36 3.13 1000 
 Water 42.2 360 1000 
 Soil 56.3 720 1000 
 Sediment 0.114 3.24e+003 0 
 Persistence Time: 203 hr




 

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