3-Ethylaniline C8H11N structure – Flashcards
Flashcard maker : Ben Russell
Contents
| 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
- Miscellaneous
- Gas Chromatography
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
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