Margaric acid C17H34O2 structure – Flashcards
Flashcard maker : Aiden Boyd
Contents
| Molecular Formula | C17H34O2 |
| Average mass | 270.451 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 298.5±0.0 °C at 760 mmHg |
| Flash Point | 158.4±12.5 °C |
| Molar Refractivity | 82.4±0.3 cm3 |
| Polarizability | 32.7±0.5 10-24cm3 |
| Surface Tension | 33.4±3.0 dyne/cm |
| Molar Volume | 303.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted 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: | 298.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 59.2±6.0 kJ/mol |
| Flash Point: | 158.4±12.5 °C |
| Index of Refraction: | 1.455 |
| Molar Refractivity: | 82.4±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 15 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 7.68 |
| ACD/LogD (pH 5.5): | 6.79 |
| ACD/BCF (pH 5.5): | 54777.01 |
| ACD/KOC (pH 5.5): | 50957.06 |
| ACD/LogD (pH 7.4): | 4.99 |
| ACD/BCF (pH 7.4): | 878.77 |
| ACD/KOC (pH 7.4): | 817.48 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 32.7±0.5 10-24cm3 |
| Surface Tension: | 33.4±3.0 dyne/cm |
| Molar Volume: | 303.8±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) = 7.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.44 (Adapted Stein & Brown method) Melting Pt (deg C): 124.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-005 (Modified Grain method) MP (exp database): 61.3 deg C BP (exp database): 363.8 deg C VP (exp database): 6.23E-08 mm Hg at 25 deg C Subcooled liquid VP: 1.42E-007 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.01946 log Kow used: 7.45 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 4.2 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.030587 mg/L Wat Sol (Exper. database match) = 4.20 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E-005 atm-m3/mole Group Method: 5.23E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.194E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.45 (KowWin est) Log Kaw used: -2.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.254 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7999 Biowin2 (Non-Linear Model) : 0.8396 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2644 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1122 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8303 Biowin6 (MITI Non-Linear Model): 0.9101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0154 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): 1.89E-005 Pa (1.42E-007 mm Hg) Log Koa (Koawin est ): 10.254 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.158 Octanol/air (Koa) model: 0.00441 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.851 Mackay model : 0.927 Octanol/air (Koa) model: 0.261 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.0673 E-12 cm3/molecule-sec Half-Life = 0.508 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.092 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.889 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6328 Log Koc: 3.801 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 = 1.000 (BCF = 10) log Kow used: 7.45 (estimated) Volatilization from Water: Henry LC: 5.23E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 20.09 hours Half-Life from Model Lake : 357 hours (14.88 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.744 12.2 1000 Water 5.91 208 1000 Soil 30.1 416 1000 Sediment 63.2 1.87e+003 0 Persistence Time: 666 hr
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