ChemSpider 2D Image | 2-Ethylaniline | C8H11N

2-Ethylaniline

  • Molecular FormulaC8H11N
  • Average mass121.180 Da
  • Monoisotopic mass121.089149 Da
  • ChemSpider ID13860641

More details:






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

209-424-2 [EINECS]
2-Ethyl aniline
2-Ethylanilin [German] [ACD/IUPAC Name]
2-Ethylaniline [ACD/IUPAC Name]
2-Éthylaniline [French] [ACD/IUPAC Name]
2-Ethylbenzenamine
2-Ethylbenzeneamine
4-12-00-02411 [Beilstein]
578-54-1 [RN]
aniline, 2-ethyl-
More...

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

BX9800000 [DBID]
GR557N47K6 [DBID]
03060_FLUKA [DBID]
AI3-26296 [DBID]
BRN 1841268 [DBID]
CCRIS 2858 [DBID]
CCRIS 4693 [DBID]
E11803_ALDRICH [DBID]
HSDB 5698 [DBID]
NSC 62014 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-37874]
    • Safety:

      20/21/22 Novochemy [NC-37874]
      20/21/22-33 Alfa Aesar A14984
      20/21/36/37/39 Novochemy [NC-37874]
      28-36/37 Alfa Aesar A14984
      6.1 Alfa Aesar A14984
      Danger Biosynth Q-200274
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A14984
      GHS06; GHS08 Biosynth Q-200274
      GHS07; GHS09 Novochemy [NC-37874]
      H311; H331; H373 Biosynth Q-200274
      H332; H403 Novochemy [NC-37874]
      H373-H302-H312-H332 Alfa Aesar A14984
      P260-P261-P280-P304+P340-P301+P312-P501a Alfa Aesar A14984
      P261; P280; P311 Biosynth Q-200274
      P332+P313; P305+P351+P338 Novochemy [NC-37874]
      R52/53 Novochemy [NC-37874]
      Warning Alfa Aesar A14984
      Warning Novochemy [NC-37874]
  • Gas Chromatography
    • Retention Index (Kovats):

      1205 (estimated with error: 83) NIST Spectra mainlib_228751, replib_70939, replib_118591
      1902 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 578541; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Silanized white support; Data type: Kovats RI; Authors: Vernon, F.; Suratman, J.B., The retention index system applied to alkylbenzenes and monosubstituted derivatives, Chromatographia, 17(11), 1983, 600-604.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1119 (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: 578541; 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):

      1124.1 (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: 578541; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 212.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 91.1±0.0 °C
Index of Refraction: 1.556
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.57
ACD/KOC (pH 5.5): 220.64
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.55
ACD/KOC (pH 7.4): 236.50
Polar Surface Area: 26 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 124.5±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) =  1.74
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.222  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -46.5 deg C
    BP  (exp database):  209.65 deg C
    VP  (exp database):  1.70E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3245
       log Kow used: 1.74 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2117.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-006  atm-m3/mole
   Group Method:   3.62E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (exp database)
  Log Kaw used:  -3.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5108
   Biowin2 (Non-Linear Model)     :   0.4895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1715
   Biowin6 (MITI Non-Linear Model):   0.1390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0248
 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):  22.7 Pa (0.17 mm Hg)
  Log Koa (Koawin est  ): 5.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-007 
       Octanol/air (Koa) model:  1.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-006 
       Mackay model           :  1.06E-005 
       Octanol/air (Koa) model:  9.46E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.2487 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.1
      Log Koc:  2.156 

 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 = 0.640 (BCF = 4.363)
       log Kow used: 1.74 (expkow database)

 Volatilization from Water:
    Henry LC:  3.62E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      179.2  hours   (7.465 days)
    Half-Life from Model Lake :       2047  hours   (85.28 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.146           1.94         1000       
   Water     36.8            900          1000       
   Soil      63              1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 700 hr




                    

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