ChemSpider 2D Image | N-Methylbutylamine | C5H13N

N-Methylbutylamine

  • Molecular FormulaC5H13N
  • Average mass87.163 Da
  • Monoisotopic mass87.104797 Da
  • ChemSpider ID7777

More details:






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

N-Methylbutylamine
110-68-9 [RN]
1-Butanamine, N-methyl- [ACD/Index Name]
203-791-2 [EINECS]
butylamine, N-methyl-
Butylmethylamine
Methylbutylamine
MFCD00009426 [MDL number]
N-(Methyl) butyl amine
More...

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

61NTK0473L [DBID]
UNII-61NTK0473L [DBID]
162124_ALDRICH [DBID]
HSDB 2748 [DBID]
Jsp000814 [DBID]
NSC41360 [DBID]
UN2945 [DBID]
UNII:61NTK0473L [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-21/22-34 Alfa Aesar B23032
      3 Alfa Aesar B23032
      7-20-26-33-36/37/39-45-60 Alfa Aesar B23032
      Danger Alfa Aesar B23032
      Danger Biosynth W-108686
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar B23032
      GHS02; GHS05; GHS06 Biosynth W-108686
      H225; H302; H311; H314; H332 Biosynth W-108686
      H225-H314-H302-H312 Alfa Aesar B23032
      P210; P280; P305+P351+P338; P310 Biosynth W-108686
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B23032
    • Chemical Class:

      A secondary aliphatic amine having methyl and n-butyl as the two alkyl groups. ChEBI CHEBI:59019
  • Gas Chromatography
    • Retention Index (Kovats):

      717 (estimated with error: 83) NIST Spectra mainlib_230799, replib_636
      630 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 130 C; CAS no: 110689; Active phase: OV-101; Carrier gas: Ar; Substrate: Chromosorb W HP; Data type: Kovats RI; Authors: Osmialowski, K.; Halkiewicz, J.; Radecki, A.; Kaliszan, R., Quantum chemical parameters in correlation analysis of gas-liquid chromatographic retention indices of amines, J. Chromatogr., 346, 1985, 53-60.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      630 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 110689; Active phase: OV-101; Data type: Normal alkane RI; Authors: Qi, Y.; Yang, J.; Xu, L., correlation analysis of the structures and gas liquid chromatographic retention indices of amines, Chin. J. Anal. Chem., 28(2), 2000, 223-227.) 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: 91.5±3.0 °C at 760 mmHg
Vapour Pressure: 53.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.1±3.0 kJ/mol
Flash Point: 1.7±0.0 °C
Index of Refraction: 1.396
Molar Refractivity: 28.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): -1.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.79
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: 21.8±3.0 dyne/cm
Molar Volume: 119.9±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) =  1.30
    Log Kow (Exper. database match) =  1.33
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  93.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  55  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -75 deg C
    BP  (exp database):  91 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.418e+004
       log Kow used: 1.33 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1794e+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:   4.35E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.698E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (exp database)
  Log Kaw used:  -2.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9683
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3293  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0343  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6352
   Biowin6 (MITI Non-Linear Model):   0.7412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6145
 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):  7.03E+003 Pa (52.7 mm Hg)
  Log Koa (Koawin est  ): 4.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27E-010 
       Octanol/air (Koa) model:  3.3E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.54E-008 
       Mackay model           :  3.42E-008 
       Octanol/air (Koa) model:  2.64E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.6780 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.48E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.08
      Log Koc:  1.925 

 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 = 0.324 (BCF = 2.109)
       log Kow used: 1.33 (expkow database)

 Volatilization from Water:
    Henry LC:  4.35E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      13.52  hours
    Half-Life from Model Lake :      225.8  hours   (9.407 days)

 Removal In Wastewater Treatment:
    Total removal:               4.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                2.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.893           3.3          1000       
   Water     39.3            208          1000       
   Soil      59.8            416          1000       
   Sediment  0.0809          1.87e+003    0          
     Persistence Time: 215 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form