Cyclopentadecanolide C15H28O2 structure – Flashcards
Flashcard maker : Joseph Fraser
Contents
| Molecular Formula | C15H28O2 |
| Average mass | 240.382 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 344.8±10.0 °C at 760 mmHg |
| Flash Point | 143.4±16.4 °C |
| Molar Refractivity | 70.9±0.3 cm3 |
| Polarizability | 28.1±0.5 10-24cm3 |
| Surface Tension | 28.5±3.0 dyne/cm |
| Molar Volume | 271.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental 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: | 344.8±10.0 °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: | 143.4±16.4 °C |
| Index of Refraction: | 1.436 |
| Molar Refractivity: | 70.9±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.44 |
| ACD/LogD (pH 5.5): | 5.19 |
| ACD/BCF (pH 5.5): | 5170.21 |
| ACD/KOC (pH 5.5): | 15838.78 |
| ACD/LogD (pH 7.4): | 5.19 |
| ACD/BCF (pH 7.4): | 5170.21 |
| ACD/KOC (pH 7.4): | 15838.78 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 28.1±0.5 10-24cm3 |
| Surface Tension: | 28.5±3.0 dyne/cm |
| Molar Volume: | 271.4±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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.47 (Adapted Stein & Brown method) Melting Pt (deg C): 26.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.17E-005 (Modified Grain method) MP (exp database): 32 deg C BP (exp database): 176 @ 15 mm Hg deg C Subcooled liquid VP: 5.97E-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): 0.1484 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.513 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-003 atm-m3/mole Group Method: 8.10E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.102E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -1.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.173 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8073 Biowin2 (Non-Linear Model) : 0.9753 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8082 (weeks ) Biowin4 (Primary Survey Model) : 3.7299 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6169 Biowin6 (MITI Non-Linear Model): 0.7931 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6723 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): 0.00796 Pa (5.97E-005 mm Hg) Log Koa (Koawin est ): 7.173 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000377 Octanol/air (Koa) model: 3.66E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0134 Mackay model : 0.0293 Octanol/air (Koa) model: 0.000292 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.1508 E-12 cm3/molecule-sec Half-Life = 0.559 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.702 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5994 Log Koc: 3.778 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 = 4.039 (BCF = 1.093e+004) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 0.00081 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.703 hours Half-Life from Model Lake : 159.5 hours (6.645 days) Removal In Wastewater Treatment: Total removal: 92.78 percent Total biodegradation: 0.76 percent Total sludge adsorption: 91.54 percent Total to Air: 0.47 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.689 13.4 1000 Water 6.18 360 1000 Soil 38.6 720 1000 Sediment 54.5 3.24e+003 0 Persistence Time: 905 hr
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