Ethyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate C20H34O2 structure – Flashcards
Flashcard maker : Ashlynn Thompson
Contents
| Molecular Formula | C20H34O2 |
| Average mass | 306.483 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 374.4±0.0 °C at 760 mmHg |
| Flash Point | 100.7±20.4 °C |
| Molar Refractivity | 96.7±0.3 cm3 |
| Polarizability | 38.3±0.5 10-24cm3 |
| Surface Tension | 31.8±3.0 dyne/cm |
| Molar Volume | 343.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 374.4±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 62.2±3.0 kJ/mol |
| Flash Point: | 100.7±20.4 °C |
| Index of Refraction: | 1.475 |
| Molar Refractivity: | 96.7±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 15 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 7.49 |
| ACD/LogD (pH 5.5): | 6.84 |
| ACD/BCF (pH 5.5): | 92329.83 |
| ACD/KOC (pH 5.5): | 124672.69 |
| ACD/LogD (pH 7.4): | 6.84 |
| ACD/BCF (pH 7.4): | 92329.83 |
| ACD/KOC (pH 7.4): | 124672.69 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 38.3±0.5 10-24cm3 |
| Surface Tension: | 31.8±3.0 dyne/cm |
| Molar Volume: | 343.0±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) = 8.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.31 (Adapted Stein & Brown method) Melting Pt (deg C): 77.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-005 (Modified Grain method) BP (exp database): 218 @ 15 mm Hg deg C Subcooled liquid VP: 4.1E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.001424 log Kow used: 8.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0037499 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-002 atm-m3/mole Group Method: 7.22E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.682E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.08 (KowWin est) Log Kaw used: -0.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8842 Biowin2 (Non-Linear Model) : 0.9898 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9604 (weeks ) Biowin4 (Primary Survey Model) : 3.9036 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7256 Biowin6 (MITI Non-Linear Model): 0.7423 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3758 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00547 Pa (4.1E-005 mm Hg) Log Koa (Koawin est ): 8.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000549 Octanol/air (Koa) model: 4.91E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0194 Mackay model : 0.0421 Octanol/air (Koa) model: 0.00391 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.4012 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 205.2012 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.704 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.625 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0307 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.152E+005 Log Koc: 5.061 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec Kb Half-Life at pH 8: 281.632 days Kb Half-Life at pH 7: 7.711 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.835 (BCF = 68.36) log Kow used: 8.08 (estimated) Volatilization from Water: Henry LC: 0.000722 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.206 hours Half-Life from Model Lake : 181.8 hours (7.574 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0183 0.47 1000 Water 3.78 360 1000 Soil 28.1 720 1000 Sediment 68.1 3.24e+003 0 Persistence Time: 1.23e+003 hr
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