Myristoleic acid C14H26O2 structure – Flashcards
Flashcard maker : Sean Hill
Contents
| Molecular Formula | C14H26O2 |
| Average mass | 226.355 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 338.9±0.0 °C at 760 mmHg |
| Flash Point | 206.5±14.4 °C |
| Molar Refractivity | 68.5±0.3 cm3 |
| Polarizability | 27.2±0.5 10-24cm3 |
| Surface Tension | 33.9±3.0 dyne/cm |
| Molar Volume | 247.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 338.9±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 64.0±6.0 kJ/mol |
| Flash Point: | 206.5±14.4 °C |
| Index of Refraction: | 1.465 |
| Molar Refractivity: | 68.5±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 11 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.57 |
| ACD/LogD (pH 5.5): | 4.12 |
| ACD/BCF (pH 5.5): | 513.12 |
| ACD/KOC (pH 5.5): | 1798.21 |
| ACD/LogD (pH 7.4): | 2.33 |
| ACD/BCF (pH 7.4): | 8.23 |
| ACD/KOC (pH 7.4): | 28.84 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 27.2±0.5 10-24cm3 |
| Surface Tension: | 33.9±3.0 dyne/cm |
| Molar Volume: | 247.9±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) = 5.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.03 (Adapted Stein & Brown method) Melting Pt (deg C): 99.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.52E-005 (Modified Grain method) Subcooled liquid VP: 0.00024 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): 0.9431 log Kow used: 5.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3128 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-005 atm-m3/mole Group Method: 4.88E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.427E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.77 (KowWin est) Log Kaw used: -3.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.000 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8209 Biowin2 (Non-Linear Model) : 0.9073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3619 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1758 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7268 Biowin6 (MITI Non-Linear Model): 0.8171 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7384 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): 0.032 Pa (0.00024 mm Hg) Log Koa (Koawin est ): 9.000 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.38E-005 Octanol/air (Koa) model: 0.000245 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00337 Mackay model : 0.00744 Octanol/air (Koa) model: 0.0193 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.8736 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 77.4736 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.837 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.657 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00541 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1009 Log Koc: 3.004 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 = 0.750 (BCF = 5.623) log Kow used: 5.77 (estimated) Volatilization from Water: Henry LC: 4.88E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 182 hours (7.585 days) Half-Life from Model Lake : 2112 hours (88 days) Removal In Wastewater Treatment: Total removal: 90.88 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.11 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 0.141 1.34 1000 Water 13.2 208 1000 Soil 44.6 416 1000 Sediment 42.1 1.87e+003 0 Persistence Time: 450 hr
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