Ethyl furoate C7H8O3 structure – Flashcards
Flashcard maker : Gracie Stone
Contents
| Molecular Formula | C7H8O3 |
| Average mass | 140.137 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 196.8±0.0 °C at 760 mmHg |
| Flash Point | 70.0±0.0 °C |
| Molar Refractivity | 35.0±0.3 cm3 |
| Polarizability | 13.9±0.5 10-24cm3 |
| Surface Tension | 34.1±3.0 dyne/cm |
| Molar Volume | 126.6±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: | 196.8±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.4±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 43.3±3.0 kJ/mol |
| Flash Point: | 70.0±0.0 °C |
| Index of Refraction: | 1.464 |
| Molar Refractivity: | 35.0±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.52 |
| ACD/LogD (pH 5.5): | 1.61 |
| ACD/BCF (pH 5.5): | 9.92 |
| ACD/KOC (pH 5.5): | 179.83 |
| ACD/LogD (pH 7.4): | 1.61 |
| ACD/BCF (pH 7.4): | 9.92 |
| ACD/KOC (pH 7.4): | 179.83 |
| Polar Surface Area: | 39 Å2 |
| Polarizability: | 13.9±0.5 10-24cm3 |
| Surface Tension: | 34.1±3.0 dyne/cm |
| Molar Volume: | 126.6±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) = 1.44 Log Kow (Exper. database match) = 1.52 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 180.88 (Adapted Stein & Brown method) Melting Pt (deg C): -7.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.318 (Modified Grain method) MP (exp database): 34.5 deg C BP (exp database): 196.8 deg C VP (exp database): 4.05E-01 mm Hg at 25 deg C Subcooled liquid VP: 0.503 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4210 log Kow used: 1.52 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11410 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.60E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.393E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (exp database) Log Kaw used: -2.726 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8550 Biowin2 (Non-Linear Model) : 0.9939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0297 (weeks ) Biowin4 (Primary Survey Model) : 3.8745 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7134 Biowin6 (MITI Non-Linear Model): 0.8501 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6681 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): 67.1 Pa (0.503 mm Hg) Log Koa (Koawin est ): 4.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.47E-008 Octanol/air (Koa) model: 4.33E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.62E-006 Mackay model : 3.58E-006 Octanol/air (Koa) model: 3.46E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.7540 E-12 cm3/molecule-sec Half-Life = 0.725 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.699 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 2.6E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 77.53 Log Koc: 1.889 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.895E-002 L/mol-sec Kb Half-Life at pH 8: 81.074 days Kb Half-Life at pH 7: 2.220 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.470 (BCF = 2.954) log Kow used: 1.52 (expkow database) Volatilization from Water: Henry LC: 4.6E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 16.28 hours Half-Life from Model Lake : 276.8 hours (11.53 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 percent Total to Air: 2.42 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.78 17.4 1000 Water 38.2 360 1000 Soil 58.9 720 1000 Sediment 0.0918 3.24e+003 0 Persistence Time: 326 hr
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