Cetyl acrylate C19H36O2 structure – Flashcards
Flashcard maker : Clarence Louder
| Molecular Formula | C19H36O2 |
| Average mass | 296.488 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 370.5±11.0 °C at 760 mmHg |
| Flash Point | 139.6±12.6 °C |
| Molar Refractivity | 91.6±0.3 cm3 |
| Polarizability | 36.3±0.5 10-24cm3 |
| Surface Tension | 30.7±3.0 dyne/cm |
| Molar Volume | 340.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 370.5±11.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 61.7±3.0 kJ/mol |
| Flash Point: | 139.6±12.6 °C |
| Index of Refraction: | 1.450 |
| Molar Refractivity: | 91.6±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 17 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 8.76 |
| ACD/LogD (pH 5.5): | 8.16 |
| ACD/BCF (pH 5.5): | 943213.19 |
| ACD/KOC (pH 5.5): | 657952.25 |
| ACD/LogD (pH 7.4): | 8.16 |
| ACD/BCF (pH 7.4): | 943213.19 |
| ACD/KOC (pH 7.4): | 657952.25 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 36.3±0.5 10-24cm3 |
| Surface Tension: | 30.7±3.0 dyne/cm |
| Molar Volume: | 340.7±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) = 8.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.12 (Adapted Stein & Brown method) Melting Pt (deg C): 80.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.33E-005 (Modified Grain method) Subcooled liquid VP: 0.000146 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): 0.001574 log Kow used: 8.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011938 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.48E-003 atm-m3/mole Group Method: 7.92E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.073E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.09 (KowWin est) Log Kaw used: -0.577 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8890 Biowin2 (Non-Linear Model) : 0.9912 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9825 (weeks ) Biowin4 (Primary Survey Model) : 3.9180 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9340 Biowin6 (MITI Non-Linear Model): 0.9507 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7799 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): 0.0195 Pa (0.000146 mm Hg) Log Koa (Koawin est ): 8.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000154 Octanol/air (Koa) model: 0.000114 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00554 Mackay model : 0.0122 Octanol/air (Koa) model: 0.00904 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.7288 E-12 cm3/molecule-sec Half-Life = 0.348 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.177 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00886 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.244E+004 Log Koc: 4.795 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.224E-003 L/mol-sec Kb Half-Life at pH 8: 2.381 years Kb Half-Life at pH 7: 23.812 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.811 (BCF = 64.69) log Kow used: 8.09 (estimated) Volatilization from Water: Henry LC: 0.00792 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.884 hours Half-Life from Model Lake : 164.9 hours (6.873 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.278 7.93 1000 Water 3.77 360 1000 Soil 28.1 720 1000 Sediment 67.9 3.24e+003 0 Persistence Time: 1.23e+003 hr
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