Cinnamic acid, cyclohexyl ester C15H18O2 structure – Flashcards
Flashcard maker : Tilly Wilkinson
Contents
| Molecular Formula | C15H18O2 |
| Average mass | 230.302 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 345.5±11.0 °C at 760 mmHg |
| Flash Point | 143.7±16.7 °C |
| Molar Refractivity | 68.1±0.4 cm3 |
| Polarizability | 27.0±0.5 10-24cm3 |
| Surface Tension | 40.6±5.0 dyne/cm |
| Molar Volume | 216.3±5.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 345.5±11.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 59.0±3.0 kJ/mol |
| Flash Point: | 143.7±16.7 °C |
| Index of Refraction: | 1.543 |
| Molar Refractivity: | 68.1±0.4 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.24 |
| ACD/LogD (pH 5.5): | 4.05 |
| ACD/BCF (pH 5.5): | 699.47 |
| ACD/KOC (pH 5.5): | 3783.45 |
| ACD/LogD (pH 7.4): | 4.05 |
| ACD/BCF (pH 7.4): | 699.47 |
| ACD/KOC (pH 7.4): | 3783.45 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 27.0±0.5 10-24cm3 |
| Surface Tension: | 40.6±5.0 dyne/cm |
| Molar Volume: | 216.3±5.0 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 324.56 (Adapted Stein & Brown method) Melting Pt (deg C): 66.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000215 (Modified Grain method) Subcooled liquid VP: 0.000525 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): 3.393 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.379 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.53E-006 atm-m3/mole Group Method: 8.29E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.920E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -3.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9402 Biowin2 (Non-Linear Model) : 0.9964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8524 (weeks ) Biowin4 (Primary Survey Model) : 3.7493 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5353 Biowin6 (MITI Non-Linear Model): 0.5085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0413 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): 0.07 Pa (0.000525 mm Hg) Log Koa (Koawin est ): 8.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.29E-005 Octanol/air (Koa) model: 3.4E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00155 Mackay model : 0.00342 Octanol/air (Koa) model: 0.00272 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.3344 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 35.9944 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.850 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.566 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00248 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5634 Log Koc: 3.751 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.826E-003 L/mol-sec Kb Half-Life at pH 8: 7.773 years Kb Half-Life at pH 7: 77.731 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.862 (BCF = 728.6) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 8.29E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1073 hours (44.72 days) Half-Life from Model Lake : 1.184E+004 hours (493.2 days) Removal In Wastewater Treatment: Total removal: 62.66 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.491 5.95 1000 Water 21 360 1000 Soil 67.7 720 1000 Sediment 10.7 3.24e+003 0 Persistence Time: 522 hr
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