2-Butylfuran C8H12O structure – Flashcards
Flashcard maker : Kaitlynn Baldwin
Contents
| Molecular Formula | C8H12O |
| Average mass | 124.180 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 146.2±9.0 °C at 760 mmHg |
| Flash Point | 31.1±3.2 °C |
| Molar Refractivity | 37.4±0.3 cm3 |
| Polarizability | 14.8±0.5 10-24cm3 |
| Surface Tension | 27.9±3.0 dyne/cm |
| Molar Volume | 138.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- 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: | 146.2±9.0 °C at 760 mmHg |
| Vapour Pressure: | 5.9±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 36.7±3.0 kJ/mol |
| Flash Point: | 31.1±3.2 °C |
| Index of Refraction: | 1.454 |
| Molar Refractivity: | 37.4±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.43 |
| ACD/LogD (pH 5.5): | 3.19 |
| ACD/BCF (pH 5.5): | 157.03 |
| ACD/KOC (pH 5.5): | 1298.65 |
| ACD/LogD (pH 7.4): | 3.19 |
| ACD/BCF (pH 7.4): | 157.03 |
| ACD/KOC (pH 7.4): | 1298.65 |
| Polar Surface Area: | 13 Å2 |
| Polarizability: | 14.8±0.5 10-24cm3 |
| Surface Tension: | 27.9±3.0 dyne/cm |
| Molar Volume: | 138.1±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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 154.10 (Adapted Stein & Brown method) Melting Pt (deg C): -30.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 124.9 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 169.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.330E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -0.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8515 Biowin2 (Non-Linear Model) : 0.9751 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1482 (weeks ) Biowin4 (Primary Survey Model) : 3.8691 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4109 Biowin6 (MITI Non-Linear Model): 0.5137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0827 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 403 Pa (3.02 mm Hg) Log Koa (Koawin est ): 3.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.45E-009 Octanol/air (Koa) model: 1.04E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.69E-007 Mackay model : 5.96E-007 Octanol/air (Koa) model: 8.28E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.5143 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.228 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 4.33E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 955 Log Koc: 2.980 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 = 1.905 (BCF = 80.38) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 0.0139 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.184 hours Half-Life from Model Lake : 106.4 hours (4.432 days) Removal In Wastewater Treatment: Total removal: 85.15 percent Total biodegradation: 0.05 percent Total sludge adsorption: 6.23 percent Total to Air: 78.86 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.48 2.46 1000 Water 37.2 360 1000 Soil 60 720 1000 Sediment 1.3 3.24e+003 0 Persistence Time: 167 hr
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