ChemSpider 2D Image | Dibutylamine | C8H19N

Dibutylamine

  • Molecular FormulaC8H19N
  • Average mass129.243 Da
  • Monoisotopic mass129.151749 Da
  • ChemSpider ID7856

More details:



Featured data source



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

111-92-2 [RN]
1-Butanamine, N-butyl- [ACD/Index Name]
203-921-8 [EINECS]
2194M2LA21
Di-(n-butyl)amine
Dibutilamina [Romanian]
Dibutylamine [Wiki]
Dibutyl-amine
Di-n-Butylamine
MFCD00009429 [MDL number]
More...

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

36700_RIEDEL [DBID]
471232_ALDRICH [DBID]
AI3-15329 [DBID]
AI3-52649 [DBID]
BRN 0506001 [DBID]
D44952_ALDRICH [DBID]
HSDB 310 [DBID]
MFCD00191381 [DBID]
NSC8773 [DBID]
UN2248 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with an amine odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents, mostcommon metals, strong acids. Vapoursmay flow over surfaces to a distant source of ignition. Can formexplosive mixtures with air. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 360 mg kg-1, SKN-RBT LD50 1010 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-20/21/22 Alfa Aesar A11671
      2 Alfa Aesar A11671
      8 Alfa Aesar A11671
      DANGER: FLAMMABLE, POISON, CORROSIVE, burns skin & eyes. Alfa Aesar A11671
      DANGER: FLAMMABLE, POISON, CORROSIVE, irritant Alfa Aesar A11671
      GHS02; GHS07 Biosynth W-108664
      H226; H302; H312; H332 Biosynth W-108664
      H226-H302-H312-H332 Alfa Aesar A11671
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar A11671
      P280 Biosynth W-108664
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A11671
      Warning Biosynth W-108664
  • Gas Chromatography
    • Retention Index (Kovats):

      1015 (estimated with error: 83) NIST Spectra mainlib_228624, replib_2791, replib_26902
      943 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.7 m; Column type: Packed; Start T: 130 C; CAS no: 111922; Active phase: Apolane; Data type: Kovats RI; Authors: Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 555, 1991, 191-204., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 130 C; CAS no: 111922; 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
      951 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 111922; Active phase: PMS-100; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      952 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 130 C; CAS no: 111922; Active phase: PMS-100; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 111922; Active phase: PMS-100; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      947 (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: 111922; 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., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 100 C; CAS no: 111922; Active phase: Apiezon L; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L., Gas Chromatographic Method of Identification of n-Aliphatic Amines Through the Use of Donor-Acceptor Interaction with Phosphate, Chromatographia, 6(12), 1973, 508-513.) NIST Spectra nist ri
      948 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.26 m; Column type: Packed; Start T: 130 C; CAS no: 111922; Active phase: Apiezon L; Substrate: Teflon-Haloport; Data type: Kovats RI; Authors: Landault, C.; Guiochon, G., Separation des amines par chromatographie gaz-liquide en utilisant le teflon comme support, J. Chromatogr., 13, 1964, 327-336.) NIST Spectra nist ri
      1090 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 111922; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1095 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 111922; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1100 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 111922; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1103 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 111922; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1106 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 120 C; CAS no: 111922; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 111922; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      947 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 111922; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 24(10), 2007, 1404-1408.) NIST Spectra nist ri
      943 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 111922; 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
      963.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 111922; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 163.0±8.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 41.1±0.0 °C
Index of Refraction: 1.418
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.76
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): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 24.9±3.0 dyne/cm
Molar Volume: 169.4±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) =  2.77
    Log Kow (Exper. database match) =  2.83
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -62 deg C
    BP  (exp database):  159.6 deg C
    VP  (exp database):  2.59E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3611
       log Kow used: 2.83 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3500 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4282.4 mg/L
    Wat Sol (Exper. database match) =  3500.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.11E-005  atm-m3/mole
   Group Method:   1.04E-004  atm-m3/mole
   Exper Database: 8.90E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (exp database)
  Log Kaw used:  -2.439  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0567
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5347  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2427  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6582
   Biowin6 (MITI Non-Linear Model):   0.7550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3747
 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):  345 Pa (2.59 mm Hg)
  Log Koa (Koawin est  ): 5.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E-009 
       Octanol/air (Koa) model:  4.56E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.14E-007 
       Mackay model           :  6.95E-007 
       Octanol/air (Koa) model:  3.65E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.8264 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.429 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.04E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  527.5
      Log Koc:  2.722 

 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 = 1.479 (BCF = 30.14)
       log Kow used: 2.83 (expkow database)

 Volatilization from Water:
    Henry LC:  8.9E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      8.639  hours
    Half-Life from Model Lake :      189.6  hours   (7.899 days)

 Removal In Wastewater Treatment:
    Total removal:               8.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  percent
    Total to Air:                4.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.594           2.86         1000       
   Water     26.2            208          1000       
   Soil      72.9            416          1000       
   Sediment  0.253           1.87e+003    0          
     Persistence Time: 260 hr




                    

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