3,5-Dihydroxy-6-methyl-2,3-dihydro-4H-pyran-4-one C6H8O4 structure – Flashcards
Flashcard maker : Julia Rush
Molecular Formula | C6H8O4 |
Average mass | 144.125 Da |
Density | 1.5±0.1 g/cm3 |
Boiling Point | 281.1±40.0 °C at 760 mmHg |
Flash Point | 121.7±20.8 °C |
Molar Refractivity | 32.3±0.3 cm3 |
Polarizability | 12.8±0.5 10-24cm3 |
Surface Tension | 67.1±3.0 dyne/cm |
Molar Volume | 97.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.5±0.1 g/cm3 |
Boiling Point: | 281.1±40.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±1.3 mmHg at 25°C |
Enthalpy of Vaporization: | 60.3±6.0 kJ/mol |
Flash Point: | 121.7±20.8 °C |
Index of Refraction: | 1.578 |
Molar Refractivity: | 32.3±0.3 cm3 |
#H bond acceptors: | 4 |
#H bond donors: | 2 |
#Freely Rotating Bonds: | 0 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | -0.42 |
ACD/LogD (pH 5.5): | -0.28 |
ACD/BCF (pH 5.5): | 1.00 |
ACD/KOC (pH 5.5): | 16.84 |
ACD/LogD (pH 7.4): | -0.28 |
ACD/BCF (pH 7.4): | 1.00 |
ACD/KOC (pH 7.4): | 16.63 |
Polar Surface Area: | 67 Å2 |
Polarizability: | 12.8±0.5 10-24cm3 |
Surface Tension: | 67.1±3.0 dyne/cm |
Molar Volume: | 97.2±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) = 0.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.92 (Adapted Stein & Brown method) Melting Pt (deg C): 90.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.22E-006 (Modified Grain method) Subcooled liquid VP: 3.1E-005 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): 2.457e+005 log Kow used: 0.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5436 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.24E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.573E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.03 (KowWin est) Log Kaw used: -1.878 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.908 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6559 Biowin2 (Non-Linear Model) : 0.3352 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1695 (weeks ) Biowin4 (Primary Survey Model) : 3.8667 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7574 Biowin6 (MITI Non-Linear Model): 0.7731 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2923 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): 0.00413 Pa (3.1E-005 mm Hg) Log Koa (Koawin est ): 1.908 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000726 Octanol/air (Koa) model: 1.99E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0255 Mackay model : 0.0549 Octanol/air (Koa) model: 1.59E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.5996 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.814 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 0.0402 (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]: 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: 0.03 (estimated) Volatilization from Water: Henry LC: 0.000324 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.395 hours Half-Life from Model Lake : 137.7 hours (5.737 days) Removal In Wastewater Treatment: Total removal: 14.63 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.56 percent Total to Air: 12.99 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.841 1.22 1000 Water 60.8 360 1000 Soil 38.2 720 1000 Sediment 0.112 3.24e+003 0 Persistence Time: 143 hr
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