N-Ethylamphetamine C11H17N structure

C11H17N structure
Molecular Formula C11H17N
Average mass 163.259 Da
Density 0.9±0.1 g/cm3
Boiling Point 235.3±9.0 °C at 760 mmHg
Flash Point 95.5±10.9 °C
Molar Refractivity 53.3±0.3 cm3
Polarizability 21.1±0.5 10-24cm3
Surface Tension 31.5±3.0 dyne/cm
Molar Volume 181.0±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1326 (estimated with error: 83) NIST Spectra mainlib_240856, mainlib_247926, replib_313024, replib_5996, replib_335440
      1232 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 120 C; CAS no: 457874; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G., Quantitation of the Information Content of Multi-Dimensional Gas Chromatography and Low- Resolution Mass Spectrometry in the Identification of Doping Drugs, J. Chromatogr., 172, 1979, 15-30.) NIST Spectra nist ri
      1233 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 457874; Active phase: Apiezon L; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G., Quantitation of the Information Content of Multi-Dimensional Gas Chromatography and Low- Resolution Mass Spectrometry in the Identification of Doping Drugs, J. Chromatogr., 172, 1979, 15-30., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 457874; Active phase: Apiezon L; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Donike, M.; Stratmann, D., Gas-chromatographische identifizierung von stimulantien der phenylathylaminreihe mit hilfe der retnetions-indices, Z. Anal. Chem., 279(2), 1976, 129-131.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1233.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 457874; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Georgakopoulos, C.G.; Kiburis, J.C.; Jurs, P.C., Prediction of Gas Chromatographic Relative Retention Times of Stimulants and Narcotics, Anal. Chem., 63(18), 1991, 2021-2024.) NIST Spectra nist ri
      1228 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 457874; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1234.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 75 C; End T: 320 C; End time: 2 min; CAS no: 457874; Active phase: Ultra-2; Phase thickness: 0.11 um; Data type: Normal alkane RI; Authors: Hemmersbach, P.; de la Torre, R., Review. Stimulants, narcotics and .beta.-blockers: 25 years of development in analytical techniques for doping control, J. Chromatogr. B, 687, 1996, 221-238.) NIST Spectra nist ri
      1236 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 457874; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
      1241 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 457874; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
      1250 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 457874; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
      1623 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 457874; Active phase: Carbowax 20M / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
      1629 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 457874; Active phase: Carbowax 20M / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
      1634 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 457874; Active phase: Carbowax 20M / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 235.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 95.5±10.9 °C
Index of Refraction: 1.500
Molar Refractivity: 53.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.07
Polar Surface Area: 12 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 181.0±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) = 2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 234.51 (Adapted Stein & Brown method)
 Melting Pt (deg C): 13.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0618 (Mean VP of Antoine & Grain methods)
 BP (exp database): 105 @ 14 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3250
 log Kow used: 2.71 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1359.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.14E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.085E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.71 (KowWin est)
 Log Kaw used: -3.892 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.602
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0064
 Biowin2 (Non-Linear Model) : 0.9849
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8100 (weeks )
 Biowin4 (Primary Survey Model) : 3.5918 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2447
 Biowin6 (MITI Non-Linear Model): 0.1642
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3336
 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): 7.83 Pa (0.0587 mm Hg)
 Log Koa (Koawin est ): 6.602
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.83E-007 
 Octanol/air (Koa) model: 9.82E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.38E-005 
 Mackay model : 3.07E-005 
 Octanol/air (Koa) model: 7.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 100.2063 E-12 cm3/molecule-sec
 Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.281 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.23E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2970
 Log Koc: 3.473 

 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 = 1.389 (BCF = 24.47)
 log Kow used: 2.71 (estimated)

 Volatilization from Water:
 Henry LC: 3.14E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 239.5 hours (9.981 days)
 Half-Life from Model Lake : 2720 hours (113.3 days)

 Removal In Wastewater Treatment:
 Total removal: 4.03 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.74 percent
 Total to Air: 0.17 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.27 2.56 1000 
 Water 26.4 360 1000 
 Soil 73.1 720 1000 
 Sediment 0.261 3.24e+003 0 
 Persistence Time: 448 hr




 

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