N-Ethyl-N-methylethanamine C5H13N structure

Flashcard maker : Lily Taylor

C5H13N structure
Molecular Formula C5H13N
Average mass 87.163 Da
Density 0.7±0.1 g/cm3
Boiling Point 63.7±8.0 °C at 760 mmHg
Flash Point -23.9±0.0 °C
Molar Refractivity 28.9±0.3 cm3
Polarizability 11.5±0.5 10-24cm3
Surface Tension 22.2±3.0 dyne/cm
Molar Volume 118.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -196 °C Jean-Claude Bradley Open Melting Point Dataset 19207
    • Experimental Boiling Point:

      63-65 °C LabNetwork LN00121494
    • Experimental Flash Point:

      -24 °C LabNetwork LN00121494
  • Gas Chromatography
    • Retention Index (Kovats):

      567 (estimated with error: 83) NIST Spectra mainlib_233768, replib_46224
      591 (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: 616397; 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
      605 (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: 616397; 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):

      604 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 15 min; Start time: 1 min; CAS no: 616397; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Savel’eva, E.I.; Zenkevich, I.G.; Radilov, A.S., Identification the Products of Chemical Neutralization of O-Isobutyl-S-(2-diethylaminoethyl)methylthiophosphonate in the Composition of Bitumen-Salt Matrices, Zh. Anal. Khim. (Rus.), 58(2), 2003, 135-145, In original 135-145.) 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: 63.7±8.0 °C at 760 mmHg
Vapour Pressure: 169.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.6±3.0 kJ/mol
Flash Point: -23.9±0.0 °C
Index of Refraction: 1.404
Molar Refractivity: 28.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): -1.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 3 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 22.2±3.0 dyne/cm
Molar Volume: 118.3±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) = 1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 70.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): -83.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 155 (Mean VP of Antoine & Grain methods)
 MP (exp database): -196 deg C
 BP (exp database): 66 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.73e+005
 log Kow used: 1.02 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4.5e+005 mg/L (49 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.3063e+005 mg/L
 Wat Sol (Exper. database match) = 450000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.44E-005 atm-m3/mole
 Group Method: 1.86E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.028E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.02 (KowWin est)
 Log Kaw used: -2.580 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.600
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5008
 Biowin2 (Non-Linear Model) : 0.3889
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7517 (weeks )
 Biowin4 (Primary Survey Model) : 3.4340 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4681
 Biowin6 (MITI Non-Linear Model): 0.5217
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4255
 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): 2.03E+004 Pa (152 mm Hg)
 Log Koa (Koawin est ): 3.600
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.48E-010 
 Octanol/air (Koa) model: 9.77E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.35E-009 
 Mackay model : 1.18E-008 
 Octanol/air (Koa) model: 7.82E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 84.9718 E-12 cm3/molecule-sec
 Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.511 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.59E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 55.47
 Log Koc: 1.744 

 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 = 0.086 (BCF = 1.219)
 log Kow used: 1.02 (estimated)

 Volatilization from Water:
 Henry LC: 0.000186 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.892 hours
 Half-Life from Model Lake : 120.7 hours (5.031 days)

 Removal In Wastewater Treatment:
 Total removal: 10.06 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.67 percent
 Total to Air: 8.30 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.35 3.02 1000 
 Water 50.5 360 1000 
 Soil 48.1 720 1000 
 Sediment 0.101 3.24e+003 0 
 Persistence Time: 194 hr




 

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