a-Angelic lactone C5H6O2 structure – Flashcards
Flashcard maker : Adam Howard
Contents
| Molecular Formula | C5H6O2 |
| Average mass | 98.100 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 249.4±9.0 °C at 760 mmHg |
| Flash Point | 68.3±0.0 °C |
| Molar Refractivity | 24.5±0.3 cm3 |
| Polarizability | 9.7±0.5 10-24cm3 |
| Surface Tension | 33.1±3.0 dyne/cm |
| Molar Volume | 87.5±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 249.4±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 48.7±3.0 kJ/mol |
| Flash Point: | 68.3±0.0 °C |
| Index of Refraction: | 1.472 |
| Molar Refractivity: | 24.5±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.84 |
| ACD/LogD (pH 5.5): | 0.28 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 33.79 |
| ACD/LogD (pH 7.4): | 0.28 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 33.79 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 9.7±0.5 10-24cm3 |
| Surface Tension: | 33.1±3.0 dyne/cm |
| Molar Volume: | 87.5±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) = 0.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 198.32 (Adapted Stein & Brown method) Melting Pt (deg C): -23.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.392 (Mean VP of Antoine & Grain methods) MP (exp database): 18 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.124e+005 log Kow used: 0.03 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 5e+004 mg/L (15 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27248 mg/L Wat Sol (Exper. database match) = 50000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.51E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.502E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.03 (KowWin est) Log Kaw used: -1.410 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8750 Biowin2 (Non-Linear Model) : 0.9966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1226 (weeks ) Biowin4 (Primary Survey Model) : 3.9352 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7903 Biowin6 (MITI Non-Linear Model): 0.9187 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7348 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): 47.9 Pa (0.359 mm Hg) Log Koa (Koawin est ): 1.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.27E-008 Octanol/air (Koa) model: 6.76E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.26E-006 Mackay model : 5.01E-006 Octanol/air (Koa) model: 5.41E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.2213 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.472 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 3.64E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.55 Log Koc: 1.063 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 = 0.500 (BCF = 3.162) log Kow used: 0.03 (estimated) Volatilization from Water: Henry LC: 0.000951 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.62 hours Half-Life from Model Lake : 100.7 hours (4.197 days) Removal In Wastewater Treatment: Total removal: 29.81 percent Total biodegradation: 0.07 percent Total sludge adsorption: 1.33 percent Total to Air: 28.41 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.06 1.86 1000 Water 73.5 360 1000 Soil 24.3 720 1000 Sediment 0.136 3.24e+003 0 Persistence Time: 97.5 hr
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