3-Ethylaniline C8H11N structure

essay A

Get Full Essay

Get access to this section to get all the help you need with your essay and educational goals.

Get Access

C8H11N structure
Molecular Formula C8H11N
Average mass 121.180 Da
Density 1.0±0.1 g/cm3
Boiling Point 216.6±9.0 °C at 760 mmHg
Flash Point 85.0±0.0 °C
Molar Refractivity 40.0±0.3 cm3
Polarizability 15.9±0.5 10-24cm3
Surface Tension 38.3±3.0 dyne/cm
Molar Volume 124.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -8 °C Jean-Claude Bradley Open Melting Point Dataset 13546
      -64 °C Jean-Claude Bradley Open Melting Point Dataset 19447
      -8 °C Biosynth Q-200377
      -8 °C (Literature) LabNetwork LN00116019
    • Experimental Boiling Point:

      212 °C Manchester Organics D18476
      212 °C Matrix Scientific
      212 °C Matrix Scientific 007586
      212 °C Oakwood 043276
      212 °C Biosynth Q-200377
      212 °C LabNetwork LN00116019
    • Experimental LogP:

      1.928 Vitas-M STL164347
    • Experimental Flash Point:

      85 °C Biosynth Q-200377
      85 °C Oakwood 043276
      85 °C LabNetwork LN00116019
    • Experimental Gravity:

      20 g/mL Merck Millipore 2757
      20 g/l Merck Millipore 2757, 818481
      0.975 g/mL Biosynth Q-200377
      0.975 g/mL Oakwood 043276
      0.97 g/mL Fluorochem 043276
      85 g/mL Biosynth Q-200377
      0.975 g/l Fluorochem 043276
  • Miscellaneous
    • Safety:

      IRRITANT-HARMFUL Matrix Scientific 007586
      P261; P262 Biosynth Q-200377
  • Gas Chromatography
    • Retention Index (Kovats):

      1205 (estimated with error: 83) NIST Spectra mainlib_133353, replib_118571, replib_107823, replib_229318
      1924.3 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Packed; Start T: 150 C; CAS no: 587020; Active phase: Carbowax 20M; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Ellis, T.S.; Still, R.H., Thermal degradation of polymers. XXI. Vacuum pyrolysis of poly(m-N,N-dimethylaminostyrene); the products volatile at pyrolysis temperature, liquid at room temperature, J. Appl. Polym. Sci., 23, 1979, 2837-2854.) NIST Spectra nist ri
    • Retention Index (Linear):

      1141 (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: 587020; 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: 216.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 85.0±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): 1.76
ACD/BCF (pH 5.5): 12.45
ACD/KOC (pH 5.5): 202.40
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.53
ACD/KOC (pH 7.4): 236.21
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

 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): 0.178 (Mean VP of Antoine & Grain methods)
 MP (exp database): -64 deg C
 BP (exp database): 214 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1554
 log Kow used: 2.11 (estimated)
 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]: 1.826E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.11 (KowWin est)
 Log Kaw used: -3.943 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.053
 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 Pa (0.165 mm Hg)
 Log Koa (Koawin est ): 6.053
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.36E-007 
 Octanol/air (Koa) model: 2.77E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.93E-006 
 Mackay model : 1.09E-005 
 Octanol/air (Koa) model: 2.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 201.1013 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.638 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.92E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 140.1
 Log Koc: 2.147 

 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 = 0.928 (BCF = 8.474)
 log Kow used: 2.11 (estimated)

 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: 2.56 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.26 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 0.0816 1.28 1000 
 Water 29.1 900 1000 
 Soil 70.7 1.8e+003 1000 
 Sediment 0.129 8.1e+003 0 
 Persistence Time: 807 hr


Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member