Methyl tridecanoate C14H28O2 structure – Flashcards
Flashcard maker : Cara Robinson
Contents
| Molecular Formula | C14H28O2 |
| Average mass | 228.371 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 289.6±0.0 °C at 760 mmHg |
| Flash Point | 124.9±6.9 °C |
| Molar Refractivity | 68.7±0.3 cm3 |
| Polarizability | 27.2±0.5 10-24cm3 |
| Surface Tension | 29.6±3.0 dyne/cm |
| Molar Volume | 263.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted 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: | 289.6±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.9±3.0 kJ/mol |
| Flash Point: | 124.9±6.9 °C |
| Index of Refraction: | 1.435 |
| Molar Refractivity: | 68.7±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 12 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 6.02 |
| ACD/LogD (pH 5.5): | 5.83 |
| ACD/BCF (pH 5.5): | 15861.30 |
| ACD/KOC (pH 5.5): | 35333.78 |
| ACD/LogD (pH 7.4): | 5.83 |
| ACD/BCF (pH 7.4): | 15861.30 |
| ACD/KOC (pH 7.4): | 35333.78 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 27.2±0.5 10-24cm3 |
| Surface Tension: | 29.6±3.0 dyne/cm |
| Molar Volume: | 263.1±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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 281.15 (Adapted Stein & Brown method) Melting Pt (deg C): 25.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00528 (Modified Grain method) MP (exp database): 6.5 deg C BP (exp database): 92 @ 1 mm Hg deg C VP (exp database): 1.29E-03 mm Hg at 26 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.3631 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4304 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.96E-003 atm-m3/mole Group Method: 5.23E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.370E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -0.791 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9214 Biowin2 (Non-Linear Model) : 0.9966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1330 (weeks ) Biowin4 (Primary Survey Model) : 4.0163 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9208 Biowin6 (MITI Non-Linear Model): 0.9586 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8170 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): 0.172 Pa (0.00129 mm Hg) Log Koa (Koawin est ): 6.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E-005 Octanol/air (Koa) model: 9.14E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00063 Mackay model : 0.00139 Octanol/air (Koa) model: 7.31E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.6073 E-12 cm3/molecule-sec Half-Life = 0.732 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.787 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00101 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2926 Log Koc: 3.466 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec Kb Half-Life at pH 8: 266.000 days Kb Half-Life at pH 7: 7.283 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.747 (BCF = 558.3) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 0.00523 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.711 hours Half-Life from Model Lake : 145.4 hours (6.058 days) Removal In Wastewater Treatment: Total removal: 92.14 percent Total biodegradation: 0.68 percent Total sludge adsorption: 85.84 percent Total to Air: 5.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.23 17.6 1000 Water 8.05 360 1000 Soil 48.7 720 1000 Sediment 42 3.24e+003 0 Persistence Time: 708 hr
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