(3E)-4-Ethyl-3-heptene C9H18 structure – Flashcards
Flashcard maker : Lesly Nixon
| Molecular Formula | C9H18 |
| Average mass | 126.239 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 144.8±7.0 °C at 760 mmHg |
| Flash Point | 22.5±14.8 °C |
| Molar Refractivity | 43.6±0.3 cm3 |
| Polarizability | 17.3±0.5 10-24cm3 |
| Surface Tension | 23.0±3.0 dyne/cm |
| Molar Volume | 170.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.7±0.1 g/cm3 |
| Boiling Point: | 144.8±7.0 °C at 760 mmHg |
| Vapour Pressure: | 6.3±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 36.6±0.8 kJ/mol |
| Flash Point: | 22.5±14.8 °C |
| Index of Refraction: | 1.426 |
| Molar Refractivity: | 43.6±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.04 |
| ACD/LogD (pH 5.5): | 4.29 |
| ACD/BCF (pH 5.5): | 1067.73 |
| ACD/KOC (pH 5.5): | 5121.20 |
| ACD/LogD (pH 7.4): | 4.29 |
| ACD/BCF (pH 7.4): | 1067.73 |
| ACD/KOC (pH 7.4): | 5121.20 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 17.3±0.5 10-24cm3 |
| Surface Tension: | 23.0±3.0 dyne/cm |
| Molar Volume: | 170.5±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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 143.47 (Adapted Stein & Brown method) Melting Pt (deg C): -65.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.84 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.241 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5384 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E+000 atm-m3/mole Group Method: 1.58E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.506E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: 1.680 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.920 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6874 Biowin2 (Non-Linear Model) : 0.7714 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9202 (weeks ) Biowin4 (Primary Survey Model) : 3.6656 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5417 Biowin6 (MITI Non-Linear Model): 0.6651 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6278 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4581 BioHC Half-Life (days) : 2.8714 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 841 Pa (6.31 mm Hg) Log Koa (Koawin est ): 2.920 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.57E-009 Octanol/air (Koa) model: 2.04E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.29E-007 Mackay model : 2.85E-007 Octanol/air (Koa) model: 1.63E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.5675 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.402 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 2.07E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 859.8 Log Koc: 2.934 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 = 2.844 (BCF = 698.1) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 1.17 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.147 hours Half-Life from Model Lake : 106.7 hours (4.447 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.84 percent Total biodegradation: 0.12 percent Total sludge adsorption: 36.82 percent Total to Air: 62.91 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.506 0.521 1000 Water 52.3 360 1000 Soil 22.3 720 1000 Sediment 24.9 3.24e+003 0 Persistence Time: 117 hr
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