Furan C4H4O structure – Flashcards
Flashcard maker : Elizabeth Hill
Contents
| Molecular Formula | C4H4O |
| Average mass | 68.074 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 31.4±9.0 °C at 760 mmHg |
| Flash Point | -35.6±0.0 °C |
| Molar Refractivity | 18.6±0.3 cm3 |
| Polarizability | 7.4±0.5 10-24cm3 |
| Surface Tension | 24.8±3.0 dyne/cm |
| Molar Volume | 72.2±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: | 31.4±9.0 °C at 760 mmHg |
| Vapour Pressure: | 605.2±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 27.1±0.0 kJ/mol |
| Flash Point: | -35.6±0.0 °C |
| Index of Refraction: | 1.427 |
| Molar Refractivity: | 18.6±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.38 |
| ACD/LogD (pH 5.5): | 1.16 |
| ACD/BCF (pH 5.5): | 4.47 |
| ACD/KOC (pH 5.5): | 101.57 |
| ACD/LogD (pH 7.4): | 1.16 |
| ACD/BCF (pH 7.4): | 4.47 |
| ACD/KOC (pH 7.4): | 101.57 |
| Polar Surface Area: | 13 Å2 |
| Polarizability: | 7.4±0.5 10-24cm3 |
| Surface Tension: | 24.8±3.0 dyne/cm |
| Molar Volume: | 72.2±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) = 1.36 Log Kow (Exper. database match) = 1.34 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 59.30 (Adapted Stein & Brown method) Melting Pt (deg C): -87.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 596 (Mean VP of Antoine & Grain methods) MP (exp database): -85.6 deg C BP (exp database): 31.5 deg C VP (exp database): 6.00E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9751 log Kow used: 1.34 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+004 mg/L (25 deg C) Exper. Ref: VALVANI,SC ET AL. (1981) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12750 mg/L Wat Sol (Exper. database match) = 10000.00 Exper. Ref: VALVANI,SC ET AL. (1981) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.38E-003 atm-m3/mole Group Method: Incomplete Exper Database: 5.40E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.475E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.34 (exp database) Log Kaw used: -0.656 (exp database) Log Koa (KOAWIN v1.10 estimate): 1.996 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7151 Biowin2 (Non-Linear Model) : 0.8851 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0487 (weeks ) Biowin4 (Primary Survey Model) : 3.7495 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5425 Biowin6 (MITI Non-Linear Model): 0.7390 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4544 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): 8E+004 Pa (600 mm Hg) Log Koa (Koawin est ): 1.996 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.75E-011 Octanol/air (Koa) model: 2.43E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.35E-009 Mackay model : 3E-009 Octanol/air (Koa) model: 1.95E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.5000 E-12 cm3/molecule-sec Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.169 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 2.18E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 89.71 Log Koc: 1.953 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 = 0.332 (BCF = 2.147) log Kow used: 1.34 (expkow database) Volatilization from Water: Henry LC: 0.0054 atm-m3/mole (Henry experimental database) Half-Life from Model River: 0.9314 hours (55.89 min) Half-Life from Model Lake : 79.35 hours (3.306 days) Removal In Wastewater Treatment: Total removal: 68.29 percent Total biodegradation: 0.04 percent Total sludge adsorption: 0.80 percent Total to Air: 67.45 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.23 6 1000 Water 81.1 360 1000 Soil 10.4 720 1000 Sediment 0.179 3.24e+003 0 Persistence Time: 78.1 hr
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