ChemSpider 2D Image | N-Ethylbutylamine | C6H15N

N-Ethylbutylamine

  • Molecular FormulaC6H15N
  • Average mass101.190 Da
  • Monoisotopic mass101.120445 Da
  • ChemSpider ID24143

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

13360-63-9 [RN]
1-Butanamine, N-ethyl- [ACD/Index Name]
236-415-0 [EINECS]
ETHYL-N-BUTYLAMINE
N-Ethyl-1-butanamin [German] [ACD/IUPAC Name]
N-Ethyl-1-butanamine [ACD/IUPAC Name]
N-Éthyl-1-butanamine [French] [ACD/IUPAC Name]
N-Ethylbutan-1-amine
N-Ethylbutylamine
[13360-63-9]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

87M855WB7X [DBID]
03205_ALDRICH [DBID]
BRN 1731324 [DBID]
CCRIS 4815 [DBID]
MFCD00009428 [DBID]
NCGC00091782-01 [DBID]
UNII:87M855WB7X [DBID]
UNII-87M855WB7X [DBID]
  • Experimental Physico-chemical Properties
  • 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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