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- Double-bond stereo
4-Methoxy-6-[(E)-2-phenylvinyl]-2H-pyran-2-one
COc1cc(oc(=O)c1)/C=C/c2ccccc2
InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+
DKKJNZYHGRUXBS-BQYQJAHWSA-N
CSID:4438012, http://www.chemspider.com/Chemical-Structure.4438012.html (accessed 14:11, May 21, 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) = 1.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.45 (Adapted Stein & Brown method) Melting Pt (deg C): 104.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.01E-006 (Modified Grain method) Subcooled liquid VP: 3.64E-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): 1399 log Kow used: 1.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 536.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.290E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.58 (KowWin est) Log Kaw used: -4.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.759 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5938 Biowin2 (Non-Linear Model) : 0.9017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8483 (weeks ) Biowin4 (Primary Survey Model) : 3.7425 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4446 Biowin6 (MITI Non-Linear Model): 0.2708 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1181 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): 0.00485 Pa (3.64E-005 mm Hg) Log Koa (Koawin est ): 5.759 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000618 Octanol/air (Koa) model: 1.41E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0218 Mackay model : 0.0471 Octanol/air (Koa) model: 1.13E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 197.7713 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.649 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.595000 E-17 cm3/molecule-sec Half-Life = 0.108 Days (at 7E11 mol/cm3) Half-Life = 2.596 Hrs Fraction sorbed to airborne particulates (phi): 0.0345 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 282 Log Koc: 2.450 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 = 0.514 (BCF = 3.269) log Kow used: 1.58 (estimated) Volatilization from Water: Henry LC: 1.62E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 547.6 hours (22.81 days) Half-Life from Model Lake : 6100 hours (254.2 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.115 0.865 1000 Water 37.7 360 1000 Soil 62.1 720 1000 Sediment 0.0936 3.24e+003 0 Persistence Time: 380 hr
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