ChemSpider 2D Image | N,N-Diethylaniline | C10H15N

N,N-Diethylaniline

  • Molecular FormulaC10H15N
  • Average mass149.233 Da
  • Monoisotopic mass149.120453 Da
  • ChemSpider ID6794

More details:



Featured data source



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

202-088-8 [EINECS]
2N2&R [WLN]
91-66-7 [RN]
Benzenamine, N,N-diethyl- [ACD/Index Name]
N,N-Diethylanilin [German] [ACD/IUPAC Name]
N,N-Diethylaniline [ACD/IUPAC Name]
N,N-Diéthylaniline [French] [ACD/IUPAC Name]
N,N-Diethylbenzenamine
(Diethylamino)benzene
More...

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

UN 2432 [DBID]
185868_ALDRICH [DBID]
31960_FLUKA [DBID]
AI3-52227 [DBID]
CCRIS 2847 [DBID]
HSDB 1639 [DBID]
NCGC00091331-01 [DBID]
NSC 7205 [DBID]
NSC7205 [DBID]
UN2432 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      light yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents, strong acids. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-RAT LD50 420 mg kg-1, UNR-MAM LD50 2570 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23/24/25-33-51/53 Alfa Aesar A10560
      28-37-45-61 Alfa Aesar A10560
      6.1 Alfa Aesar A10560
      Danger Alfa Aesar A10560
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A10560
      H311-H330-H373-H302-H411 Alfa Aesar A10560
      P260-P304+P340-P320-P330-P361-P405-P501a Alfa Aesar A10560
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Light Sensitive/Keep Cold SynQuest 3632-1-X0, 60744
  • Gas Chromatography
    • Retention Index (Kovats):

      1141 (estimated with error: 83) NIST Spectra mainlib_291283, replib_155015, replib_227958
      1261.8 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 190 C; CAS no: 91667; Active phase: Apiezon N; Substrate: Celite 545; Data type: Kovats RI; Authors: Ellis, T.S.; Still, R.H., Thermal degradation of polymers. XXIII. Vacuum pyrolysis of poly(p-N,N-dimethylaminostyrene); the products volatile at pyrolysis temperature, liquid or gaseous at room temperature, J. Appl. Polym. Sci., 23, 1979, 2871-2880.) NIST Spectra nist ri
      1648.6 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 165 C; CAS no: 91667; Active phase: Carbowax 20M; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Ellis, T.S.; Still, R.H., Thermal degradation of polymers. XXIII. Vacuum pyrolysis of poly(p-N,N-dimethylaminostyrene); the products volatile at pyrolysis temperature, liquid or gaseous at room temperature, J. Appl. Polym. Sci., 23, 1979, 2871-2880.) NIST Spectra nist ri
      1651 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 91667; 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
      1656 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 91667; 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
      1659 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 91667; 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
      1673 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 91667; 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 (Linear):

      1200 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 91667; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1221 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 10 ft; Column type: Packed; Heat rate: 20 K/min; Start T: 100 C; End T: 250 C; CAS no: 91667; Active phase: SE-30; Carrier gas: He; Substrate: Celite 560; Data type: Linear RI; Authors: Haken, J.K.; McKay, T.R., The gas chromatographic analysis of N,N1-Dialkyl anilines and vinyl monomers in polyester resins, J. Gas Chromatogr., , 1966, 132-133.) NIST Spectra nist ri
      1660 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 91667; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 213.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 97.8±0.0 °C
Index of Refraction: 1.533
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 7.18
ACD/KOC (pH 5.5): 65.37
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 93.96
ACD/KOC (pH 7.4): 855.24
Polar Surface Area: 3 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 160.4±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) =  3.15
    Log Kow (Exper. database match) =  3.31
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.158  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -38.8 deg C
    BP  (exp database):  216.3 deg C
    VP  (exp database):  1.36E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  113.9
       log Kow used: 3.31 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  140 mg/L (25 deg C)
        Exper. Ref:  KOURIS,CS & NORTHCOTT,J (1963)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  578.27 mg/L
    Wat Sol (Exper. database match) =  140.00
       Exper. Ref:  KOURIS,CS & NORTHCOTT,J (1963)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-004  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.92E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.724E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (exp database)
  Log Kaw used:  -2.105  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5993
   Biowin2 (Non-Linear Model)     :   0.6144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6366  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3241
   Biowin6 (MITI Non-Linear Model):   0.2453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6049
 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):  18.1 Pa (0.136 mm Hg)
  Log Koa (Koawin est  ): 5.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-007 
       Octanol/air (Koa) model:  6.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-006 
       Mackay model           :  1.32E-005 
       Octanol/air (Koa) model:  5.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.2617 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.61E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  287.8
      Log Koc:  2.459 

 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 = 1.849 (BCF = 70.58)
       log Kow used: 3.31 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000192 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      4.972  hours
    Half-Life from Model Lake :      156.7  hours   (6.528 days)

 Removal In Wastewater Treatment:
    Total removal:              16.81  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.83  percent
    Total to Air:                7.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.123           1.56         1000       
   Water     13.5            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.624           8.1e+003     0          
     Persistence Time: 887 hr




                    

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