2(5H)-Furanone C4H4O2 structure – Flashcards
Flashcard maker : Judith Simpson
Contents
| Molecular Formula | C4H4O2 |
| Average mass | 84.073 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 203.7±0.0 °C at 760 mmHg |
| Flash Point | 101.1±0.0 °C |
| Molar Refractivity | 19.8±0.3 cm3 |
| Polarizability | 7.8±0.5 10-24cm3 |
| Surface Tension | 38.9±3.0 dyne/cm |
| Molar Volume | 69.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 203.7±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.3±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 44.0±3.0 kJ/mol |
| Flash Point: | 101.1±0.0 °C |
| Index of Refraction: | 1.481 |
| Molar Refractivity: | 19.8±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): | -0.23 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 17.76 |
| ACD/LogD (pH 7.4): | -0.23 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 17.76 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 7.8±0.5 10-24cm3 |
| Surface Tension: | 38.9±3.0 dyne/cm |
| Molar Volume: | 69.6±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) = -0.52 Log Kow (Exper. database match) = -0.60 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 179.67 (Adapted Stein & Brown method) Melting Pt (deg C): -40.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.981 (Mean VP of Antoine & Grain methods) MP (exp database): 4.5 deg C BP (exp database): 86.5 @ 12 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.178e+005 log Kow used: -0.60 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48932 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.81E-005 atm-m3/mole Group Method: 9.74E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.598E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.60 (exp database) Log Kaw used: -2.706 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8817 Biowin2 (Non-Linear Model) : 0.9973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1536 (weeks ) Biowin4 (Primary Survey Model) : 3.9554 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8379 Biowin6 (MITI Non-Linear Model): 0.9447 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7409 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): 119 Pa (0.891 mm Hg) Log Koa (Koawin est ): 2.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.53E-008 Octanol/air (Koa) model: 3.13E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.12E-007 Mackay model : 2.02E-006 Octanol/air (Koa) model: 2.51E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.2364 E-12 cm3/molecule-sec Half-Life = 0.874 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.489 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): 1.47E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.134 Log Koc: 0.853 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: -0.60 (expkow database) Volatilization from Water: Henry LC: 9.74E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 56.05 hours (2.336 days) Half-Life from Model Lake : 688.4 hours (28.68 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.54 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.73 20.6 1000 Water 47.8 360 1000 Soil 49.4 720 1000 Sediment 0.0876 3.24e+003 0 Persistence Time: 326 hr
