Myristyl nicotinate C20H33NO2 structure – Flashcards
Flashcard maker : Emily Kemp
| Molecular Formula | C20H33NO2 |
| Average mass | 319.482 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 411.7±18.0 °C at 760 mmHg |
| Flash Point | 202.8±21.2 °C |
| Molar Refractivity | 96.3±0.3 cm3 |
| Polarizability | 38.2±0.5 10-24cm3 |
| Surface Tension | 36.5±3.0 dyne/cm |
| Molar Volume | 335.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 411.7±18.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 66.4±3.0 kJ/mol |
| Flash Point: | 202.8±21.2 °C |
| Index of Refraction: | 1.487 |
| Molar Refractivity: | 96.3±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 15 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 7.79 |
| ACD/LogD (pH 5.5): | 8.08 |
| ACD/BCF (pH 5.5): | 812346.69 |
| ACD/KOC (pH 5.5): | 590416.13 |
| ACD/LogD (pH 7.4): | 8.08 |
| ACD/BCF (pH 7.4): | 816281.50 |
| ACD/KOC (pH 7.4): | 593276.00 |
| Polar Surface Area: | 39 Å2 |
| Polarizability: | 38.2±0.5 10-24cm3 |
| Surface Tension: | 36.5±3.0 dyne/cm |
| Molar Volume: | 335.1±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) = 7.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.16 (Adapted Stein & Brown method) Melting Pt (deg C): 137.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.44E-007 (Modified Grain method) Subcooled liquid VP: 1.29E-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): 0.009464 log Kow used: 7.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15627 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-006 atm-m3/mole Group Method: 1.73E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.193E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.02 (KowWin est) Log Kaw used: -4.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.151 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7235 Biowin2 (Non-Linear Model) : 0.9403 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7175 (weeks-months) Biowin4 (Primary Survey Model) : 3.8661 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7476 Biowin6 (MITI Non-Linear Model): 0.7977 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2078 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): 0.00172 Pa (1.29E-005 mm Hg) Log Koa (Koawin est ): 11.151 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00174 Octanol/air (Koa) model: 0.0348 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0593 Mackay model : 0.122 Octanol/air (Koa) model: 0.735 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.8174 E-12 cm3/molecule-sec Half-Life = 0.568 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.821 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0909 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.216E+005 Log Koc: 5.346 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.427E-002 L/mol-sec Kb Half-Life at pH 8: 1.539 years Kb Half-Life at pH 7: 15.388 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.277 (BCF = 1893) log Kow used: 7.02 (estimated) Volatilization from Water: Henry LC: 1.73E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 606.7 hours (25.28 days) Half-Life from Model Lake : 6769 hours (282 days) Removal In Wastewater Treatment: Total removal: 93.85 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.167 13.6 1000 Water 2.12 900 1000 Soil 29.5 1.8e+003 1000 Sediment 68.2 8.1e+003 0 Persistence Time: 3.08e+003 hr
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