N-Ethylaniline C8H11N structure

C8H11N structure
Molecular Formula C8H11N
Average mass 121.180 Da
Density 1.0±0.1 g/cm3
Boiling Point 201.7±9.0 °C at 760 mmHg
Flash Point 85.0±0.0 °C
Molar Refractivity 40.5±0.3 cm3
Polarizability 16.1±0.5 10-24cm3
Surface Tension 35.4±3.0 dyne/cm
Molar Volume 125.4±3.0 cm3
  • 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      yellow liquid Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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  ORL-RAT LD50 334 mg kg-1, SKN-RAT LD50 4700 mg kg-1, IPR-RAT LD50 180 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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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