Try beta.chemspider
2-Methyl-4H-pyran-4-one
O=C\1/C=C(\O/C=C/1)C
InChI=1S/C6H6O2/c1-5-4-6(7)2-3-8-5/h2-4H,1H3
NQOJWZRPLXJDPX-UHFFFAOYSA-N
CSID:9280469, http://www.chemspider.com/Chemical-Structure.9280469.html (accessed 11:29, May 11, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 185.66 (Adapted Stein & Brown method) Melting Pt (deg C): -0.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.795e+004 log Kow used: 0.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 78762 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.29E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.287E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.69 (KowWin est) Log Kaw used: -3.665 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.355 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3546 Biowin2 (Non-Linear Model) : 0.0804 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9247 (weeks ) Biowin4 (Primary Survey Model) : 3.6569 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5227 Biowin6 (MITI Non-Linear Model): 0.5444 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1132 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): 124 Pa (0.929 mm Hg) Log Koa (Koawin est ): 4.355 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.42E-008 Octanol/air (Koa) model: 5.56E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.75E-007 Mackay model : 1.94E-006 Octanol/air (Koa) model: 4.45E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.8310 E-12 cm3/molecule-sec Half-Life = 0.256 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.068 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 1.41E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.335 Log Koc: 0.126 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: 0.69 (estimated) Volatilization from Water: Henry LC: 5.29E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 117.2 hours (4.884 days) Half-Life from Model Lake : 1367 hours (56.94 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.717 4.75 1000 Water 46.3 360 1000 Soil 52.9 720 1000 Sediment 0.0885 3.24e+003 0 Persistence Time: 335 hr
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