Fructone C8H14O4 structure – Flashcards
Flashcard maker : Sarah Taylor
| Molecular Formula | C8H14O4 |
| Average mass | 174.194 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 208.0±15.0 °C at 760 mmHg |
| Flash Point | 80.8±20.4 °C |
| Molar Refractivity | 42.0±0.3 cm3 |
| Polarizability | 16.7±0.5 10-24cm3 |
| Surface Tension | 36.5±3.0 dyne/cm |
| Molar Volume | 163.3±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: | 208.0±15.0 °C at 760 mmHg |
| Vapour Pressure: | 0.2±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 44.4±3.0 kJ/mol |
| Flash Point: | 80.8±20.4 °C |
| Index of Refraction: | 1.428 |
| Molar Refractivity: | 42.0±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.68 |
| ACD/LogD (pH 5.5): | 0.78 |
| ACD/BCF (pH 5.5): | 2.30 |
| ACD/KOC (pH 5.5): | 63.09 |
| ACD/LogD (pH 7.4): | 0.78 |
| ACD/BCF (pH 7.4): | 2.30 |
| ACD/KOC (pH 7.4): | 63.09 |
| Polar Surface Area: | 45 Å2 |
| Polarizability: | 16.7±0.5 10-24cm3 |
| Surface Tension: | 36.5±3.0 dyne/cm |
| Molar Volume: | 163.3±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) = 1.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 217.74 (Adapted Stein & Brown method) Melting Pt (deg C): 25.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.136 (Modified Grain method) Subcooled liquid VP: 0.137 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4555 log Kow used: 1.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27526 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.844E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.30 (KowWin est) Log Kaw used: -5.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0399 Biowin2 (Non-Linear Model) : 0.0186 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7250 (weeks-months) Biowin4 (Primary Survey Model) : 3.6525 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7473 Biowin6 (MITI Non-Linear Model): 0.8174 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1880 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): 18.3 Pa (0.137 mm Hg) Log Koa (Koawin est ): 6.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E-007 Octanol/air (Koa) model: 9.66E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.93E-006 Mackay model : 1.31E-005 Octanol/air (Koa) model: 7.73E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.1211 E-12 cm3/molecule-sec Half-Life = 0.882 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.589 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.54E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.825E-003 L/mol-sec Kb Half-Life at pH 8: 5.742 years Kb Half-Life at pH 7: 57.424 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.301 (BCF = 2.001) log Kow used: 1.30 (estimated) Volatilization from Water: Henry LC: 1.24E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6233 hours (259.7 days) Half-Life from Model Lake : 6.811E+004 hours (2838 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.721 21.2 1000 Water 41.2 900 1000 Soil 58 1.8e+003 1000 Sediment 0.0949 8.1e+003 0 Persistence Time: 793 hr
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