Stearyl Acetate C20H40O2 structure – Flashcards
Flashcard maker : Chad Lipe
Contents
| Molecular Formula | C20H40O2 |
| Average mass | 312.530 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 344.6±5.0 °C at 760 mmHg |
| Flash Point | 156.5±7.5 °C |
| Molar Refractivity | 96.5±0.3 cm3 |
| Polarizability | 38.2±0.5 10-24cm3 |
| Surface Tension | 30.7±3.0 dyne/cm |
| Molar Volume | 362.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- 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: | 344.6±5.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 58.9±3.0 kJ/mol |
| Flash Point: | 156.5±7.5 °C |
| Index of Refraction: | 1.446 |
| Molar Refractivity: | 96.5±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 18 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 9.21 |
| ACD/LogD (pH 5.5): | 9.02 |
| ACD/BCF (pH 5.5): | 1000000.00 |
| ACD/KOC (pH 5.5): | 1915925.75 |
| ACD/LogD (pH 7.4): | 9.02 |
| ACD/BCF (pH 7.4): | 1000000.00 |
| ACD/KOC (pH 7.4): | 1915925.75 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 38.2±0.5 10-24cm3 |
| Surface Tension: | 30.7±3.0 dyne/cm |
| Molar Volume: | 362.2±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) = 8.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.59 (Adapted Stein & Brown method) Melting Pt (deg C): 90.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.07E-005 (Modified Grain method) MP (exp database): 34.5 deg C Subcooled liquid VP: 7.39E-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): 0.0003691 log Kow used: 8.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00035319 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.17E-002 atm-m3/mole Group Method: 3.97E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.763E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.72 (KowWin est) Log Kaw used: -0.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.772 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8814 Biowin2 (Non-Linear Model) : 0.9889 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9470 (weeks ) Biowin4 (Primary Survey Model) : 3.8948 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9670 Biowin6 (MITI Non-Linear Model): 0.9641 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9729 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): 0.00985 Pa (7.39E-005 mm Hg) Log Koa (Koawin est ): 8.772 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000304 Octanol/air (Koa) model: 0.000145 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0109 Mackay model : 0.0238 Octanol/air (Koa) model: 0.0115 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.3921 E-12 cm3/molecule-sec Half-Life = 0.439 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.262 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0173 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.099E+005 Log Koc: 5.041 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.568E-002 L/mol-sec Kb Half-Life at pH 8: 175.623 days Kb Half-Life at pH 7: 4.808 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.951 (BCF = 8.936) log Kow used: 8.72 (estimated) Volatilization from Water: Henry LC: 0.0397 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.83 hours Half-Life from Model Lake : 168.2 hours (7.008 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.354 10.5 1000 Water 3.74 360 1000 Soil 27.9 720 1000 Sediment 68 3.24e+003 0 Persistence Time: 1.24e+003 hr
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