ChemSpider 2D Image | N-Ethylaniline | C8H11N

N-Ethylaniline

  • Molecular FormulaC8H11N
  • Average mass121.180 Da
  • Monoisotopic mass121.089149 Da
  • ChemSpider ID7387

More details:



Featured data source



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

103-69-5 [RN]
aniline, N-ethyl-
ANILINE,N-ETHYL
Benzenamine, N-ethyl- [ACD/Index Name]
n-Ethyl aniline
N-Ethylaminobenzene
N-Ethylanilin [German] [ACD/IUPAC Name]
N-Ethylaniline [ACD/IUPAC Name]
N-Éthylaniline [French] [ACD/IUPAC Name]
N-Ethylaniline [UN2272] [Poison]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

426385_ALDRICH [DBID]
AI3-15346 [DBID]
BRN 0507468 [DBID]
C14455 [DBID]
CCRIS 4641 [DBID]
HSDB 5354 [DBID]
MFCD00009025 [DBID]
NCGC00091714-01 [DBID]
NSC 8736 [DBID]
NSC8736 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow liquid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable, but decomposes upon prolonged exposure to air or light. Combustible. Incompatible with strong oxidizing agents.May react violently with nitric acid. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 334 mg kg-1, SKN-RAT LD50 4700 mg kg-1, IPR-RAT LD50 180 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      1/2-28-37-45 Alfa Aesar A15060
      23/24/25-33 Alfa Aesar A15060
      28-37-45 Alfa Aesar A15060
      6.1 Alfa Aesar A15060
      Danger Alfa Aesar A15060
      Danger Biosynth W-108842
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A15060
      GHS06; GHS08 Biosynth W-108842
      H301; H311; H331; H373 Biosynth W-108842
      H301-H311-H331-H373 Alfa Aesar A15060
      P260-P261-P301+P310-P361-P405-P501a Alfa Aesar A15060
      P261; P280; P301+P310; P311 Biosynth W-108842
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic SynQuest 3631-1-04
  • Gas Chromatography
    • Retention Index (Kovats):

      1092 (estimated with error: 83) NIST Spectra mainlib_291378, replib_63104, replib_228279
      1740.9 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 165 C; CAS no: 103695; 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
      1738 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 103695; 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
      1748 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 103695; 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
      1750 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 103695; 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
      1751 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 103695; 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):

      1111.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 1.7 K/min; Start T: 82 C; End T: 177 C; CAS no: 103695; Active phase: SE-30; Data type: Normal alkane RI; Authors: Bur'yan, P.; Nabivach, V.M., Investigation of composition of higher heterocnitrogen bases of brown coal tar, Coke Chem. (Engl. Transl.), , 1992, 29-33.) NIST Spectra nist ri
      1100 (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: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 103695; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
    • Retention Index (Linear):

      1100 (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: 103695; 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
      1125 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 103695; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      1128 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 103695; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri
      1761 (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: 103695; 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: 1.0±0.1 g/cm3
Boiling Point: 201.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 85.0±0.0 °C
Index of Refraction: 1.559
Molar Refractivity: 40.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 20.24
ACD/KOC (pH 5.5): 271.52
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.49
ACD/KOC (pH 7.4): 382.20
Polar Surface Area: 12 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 125.4±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) =  2.11
    Log Kow (Exper. database match) =  2.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.31  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -63.5 deg C
    BP  (exp database):  203 deg C
    VP  (exp database):  2.04E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1421
       log Kow used: 2.16 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2410 mg/L (25 deg C)
        Exper. Ref:  KUHNE,R ET AL. (1995)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3388.3 mg/L
    Wat Sol (Exper. database match) =  2410.00
       Exper. Ref:  KUHNE,R ET AL. (1995)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 9.78E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.478E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (exp database)
  Log Kaw used:  -3.398  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5842
   Biowin2 (Non-Linear Model)     :   0.7649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8184  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2848
   Biowin6 (MITI Non-Linear Model):   0.2406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2457
 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):  27.2 Pa (0.204 mm Hg)
  Log Koa (Koawin est  ): 5.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-007 
       Octanol/air (Koa) model:  8.87E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.98E-006 
       Mackay model           :  8.82E-006 
       Octanol/air (Koa) model:  7.1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5114 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.9
      Log Koc:  2.079 

 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 = 0.963 (BCF = 9.188)
       log Kow used: 2.16 (expkow database)

 Volatilization from Water:
    Henry LC:  9.78E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      67.02  hours   (2.793 days)
    Half-Life from Model Lake :      823.5  hours   (34.31 days)

 Removal In Wastewater Treatment:
    Total removal:               2.95  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  percent
    Total to Air:                0.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.579           4.98         1000       
   Water     30              360          1000       
   Soil      69.3            720          1000       
   Sediment  0.128           3.24e+003    0          
     Persistence Time: 415 hr




                    

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