Dihydropyran C5H8O structure – Flashcards
Flashcard maker : Elizabeth Hill
Contents
| Molecular Formula | C5H8O |
| Average mass | 84.116 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 86.5±0.0 °C at 760 mmHg |
| Flash Point | -15.6±0.0 °C |
| Molar Refractivity | 24.3±0.3 cm3 |
| Polarizability | 9.6±0.5 10-24cm3 |
| Surface Tension | 32.2±3.0 dyne/cm |
| Molar Volume | 90.8±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: | 86.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 74.4±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 31.3±3.0 kJ/mol |
| Flash Point: | -15.6±0.0 °C |
| Index of Refraction: | 1.447 |
| Molar Refractivity: | 24.3±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.69 |
| ACD/LogD (pH 5.5): | 0.74 |
| ACD/BCF (pH 5.5): | 2.15 |
| ACD/KOC (pH 5.5): | 60.27 |
| ACD/LogD (pH 7.4): | 0.74 |
| ACD/BCF (pH 7.4): | 2.15 |
| ACD/KOC (pH 7.4): | 60.27 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 9.6±0.5 10-24cm3 |
| Surface Tension: | 32.2±3.0 dyne/cm |
| Molar Volume: | 90.8±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) = 1.21 Log Kow (Exper. database match) = 0.69 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 99.44 (Adapted Stein & Brown method) Melting Pt (deg C): -71.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 76.1 (Mean VP of Antoine & Grain methods) MP (exp database): -70 deg C BP (exp database): 86 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.306e+004 log Kow used: 0.69 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53333 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.26E-003 atm-m3/mole Group Method: 7.56E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.548E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.69 (exp database) Log Kaw used: -0.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.357 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3601 Biowin2 (Non-Linear Model) : 0.1659 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0046 (weeks ) Biowin4 (Primary Survey Model) : 3.7166 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5349 Biowin6 (MITI Non-Linear Model): 0.6806 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0717 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): 9.79E+003 Pa (73.4 mm Hg) Log Koa (Koawin est ): 1.357 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.07E-010 Octanol/air (Koa) model: 5.58E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.11E-008 Mackay model : 2.45E-008 Octanol/air (Koa) model: 4.47E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.4975 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.501 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 1.78E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.003 Log Koc: 0.954 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: 0.69 (expkow database) Volatilization from Water: Henry LC: 0.000756 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.646 hours Half-Life from Model Lake : 94.86 hours (3.953 days) Removal In Wastewater Treatment: Total removal: 25.79 percent Total biodegradation: 0.07 percent Total sludge adsorption: 1.40 percent Total to Air: 24.31 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.82 1.85 1000 Water 68.6 360 1000 Soil 29.4 720 1000 Sediment 0.131 3.24e+003 0 Persistence Time: 108 hr
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