ChemSpider 2D Image | N-Methyl-2-butanamine | C5H13N

N-Methyl-2-butanamine

  • Molecular FormulaC5H13N
  • Average mass87.163 Da
  • Monoisotopic mass87.104797 Da
  • ChemSpider ID99670

More details:






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

231-737-8 [EINECS]
2-Butanamine, N-methyl- [ACD/Index Name]
7713-69-1 [RN]
butan-2-yl(methyl)amine
N,1-Dimethylpropylamine
N-Methyl-2-butanamin [German] [ACD/IUPAC Name]
N-Methyl-2-butanamine [ACD/IUPAC Name]
N-Méthyl-2-butanamine [French] [ACD/IUPAC Name]
N-methylbutan-2-amine
(butan-2-yl)(methyl)amine
More...

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

n-methyl-sec-butylamine(rs20011375) [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      653 (estimated with error: 83) NIST Spectra mainlib_634
      652 (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: 7713691; 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: 78.5±0.0 °C at 760 mmHg
Vapour Pressure: 92.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.9±3.0 kJ/mol
Flash Point: -18.6±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): -1.93
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

 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):  94  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.153e+005
       log Kow used: 1.23 (estimated)
       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]:  9.351E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -2.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.029
      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):  1.21E+004 Pa (91.1 mm Hg)
  Log Koa (Koawin est  ): 4.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E-010 
       Octanol/air (Koa) model:  2.62E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.92E-009 
       Mackay model           :  1.98E-008 
       Octanol/air (Koa) model:  2.1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.9398 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.460 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.43E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.83
      Log Koc:  1.868 

 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 = 0.245 (BCF = 1.758)
       log Kow used: 1.23 (estimated)

 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:               3.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.603           2.92         1000       
   Water     42.9            360          1000       
   Soil      56.5            720          1000       
   Sediment  0.091           3.24e+003    0          
     Persistence Time: 304 hr




                    

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