Cyclopentenone C5H6O structure – Flashcards
Flashcard maker : Oscar Hall
Contents
| Molecular Formula | C5H6O |
| Average mass | 82.101 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 136.0±0.0 °C at 760 mmHg |
| Flash Point | 42.2±0.0 °C |
| Molar Refractivity | 22.8±0.3 cm3 |
| Polarizability | 9.0±0.5 10-24cm3 |
| Surface Tension | 36.8±3.0 dyne/cm |
| Molar Volume | 78.5±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 136.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 7.5±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 37.3±3.0 kJ/mol |
| Flash Point: | 42.2±0.0 °C |
| Index of Refraction: | 1.492 |
| Molar Refractivity: | 22.8±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.05 |
| ACD/LogD (pH 5.5): | 0.48 |
| ACD/BCF (pH 5.5): | 1.37 |
| ACD/KOC (pH 5.5): | 43.65 |
| ACD/LogD (pH 7.4): | 0.48 |
| ACD/BCF (pH 7.4): | 1.37 |
| ACD/KOC (pH 7.4): | 43.65 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 9.0±0.5 10-24cm3 |
| Surface Tension: | 36.8±3.0 dyne/cm |
| Molar Volume: | 78.5±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) = 0.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 133.57 (Adapted Stein & Brown method) Melting Pt (deg C): -39.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.48 (Mean VP of Antoine & Grain methods) BP (exp database): 136 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.219e+004 log Kow used: 0.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7639.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-005 atm-m3/mole Group Method: 1.86E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.181E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.71 (KowWin est) Log Kaw used: -3.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.841 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7153 Biowin2 (Non-Linear Model) : 0.8006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9953 (weeks ) Biowin4 (Primary Survey Model) : 3.7071 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6375 Biowin6 (MITI Non-Linear Model): 0.8204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0571 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): 1.17E+003 Pa (8.77 mm Hg) Log Koa (Koawin est ): 3.841 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57E-009 Octanol/air (Koa) model: 1.7E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.27E-008 Mackay model : 2.05E-007 Octanol/air (Koa) model: 1.36E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.6427 E-12 cm3/molecule-sec Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.393 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 1.49E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.214 Log Koc: 0.915 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: 0.71 (estimated) Volatilization from Water: Henry LC: 1.86E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 286.1 hours (11.92 days) Half-Life from Model Lake : 3197 hours (133.2 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.574 3.99 1000 Water 46 360 1000 Soil 53.3 720 1000 Sediment 0.0883 3.24e+003 0 Persistence Time: 343 hr
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