ethylisopropylamine C5H13N structure – Flashcards

Flashcard maker : Michael Seabolt

Molecular Formula C5H13N
Average mass 87.163 Da
Density 0.7±0.1 g/cm3
Boiling Point 73.0±8.0 °C at 760 mmHg
Flash Point -17.6±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:

      71-73 °C Alfa Aesar
      72 °C Arkema
      71-73 °C Alfa Aesar L04089
      71-73 °C Oakwood
      177.13 °C Biosynth W-205966
      71-73 °C LabNetwork LN00117311
    • Experimental Flash Point:

      16 °C Alfa Aesar
      16 °C Alfa Aesar
      16 °F (-8.8889 °C)
      Alfa Aesar L04089
      16 °C Oakwood
      16 °C LabNetwork LN00117311
    • Experimental Gravity:

      0.72 g/mL Arkema
      0.72 g/mL Alfa Aesar L04089
      0.72 g/mL Oakwood
      60.93 g/mL Biosynth W-205966
    • Experimental Refraction Index:

      1.392 Alfa Aesar L04089
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      11/1/1934 12:00:00 AM Alfa Aesar L04089
      11-34 Alfa Aesar L04089
      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      26-36/37/39-45 Alfa Aesar L04089
      3 Alfa Aesar L04089
      CORROSIVE / FLAMMABLE Alfa Aesar L04089
      Danger Alfa Aesar L04089
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar L04089
      GHS07; GHS09 Novochemy
      H225-H314 Alfa Aesar L04089
      H332; H403 Novochemy
      Nov-34 Alfa Aesar L04089
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L04089
      P305+P351+P338; P376; P270 Novochemy
      Warning Novochemy
      Xn Novochemy
  • Gas Chromatography
    • Retention Index (Kovats):

      653 (estimated with error: 83) NIST Spectra mainlib_230798, replib_79718
      603 (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: 19961274; 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: 73.0±8.0 °C at 760 mmHg
Vapour Pressure: 116.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.9±0.0 kJ/mol
Flash Point: -17.6±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): -1.87
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
 Log Kow (Exper. database match) = 0.93
 Exper. Ref: Hansch,C et al. (1995)

 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): 134 (Mean VP of Antoine & Grain methods)
 BP (exp database): 69.6 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.068e+005
 log Kow used: 0.93 (expkow database)
 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]: 7.432E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.93 (exp database)
 Log Kaw used: -2.799 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.729
 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): 1.75E+004 Pa (131 mm Hg)
 Log Koa (Koawin est ): 3.729
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.72E-010 
 Octanol/air (Koa) model: 1.32E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.2E-009 
 Mackay model : 1.37E-008 
 Octanol/air (Koa) model: 1.05E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 90.2300 E-12 cm3/molecule-sec
 Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.422 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.97E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 70.48
 Log Koc: 1.848 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.93 (expkow database)

 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: 3.92 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.628 2.84 1000 
 Water 45.9 360 1000 
 Soil 53.4 720 1000 
 Sediment 0.0907 3.24e+003 0 
 Persistence Time: 290 hr


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