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- Double-bond stereo
3-[(2E)-3-(4-Chlorophenyl)-2-propenoyl]-4-hydroxy-6-methyl-2H-pyran-2-one
Cc1cc(c(c(=O)o1)C(=O)/C=C/c2ccc(cc2)Cl)O
InChI=1S/C15H11ClO4/c1-9-8-13(18)14(15(19)20-9)12(17)7-4-10-2-5-11(16)6-3-10/h2-8,18H,1H3/b7-4+
KZPVHMSQVYMQIX-QPJJXVBHSA-N
CSID:11144708, http://www.chemspider.com/Chemical-Structure.11144708.html (accessed 09:20, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.35 (Adapted Stein & Brown method) Melting Pt (deg C): 178.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.34E-011 (Modified Grain method) Subcooled liquid VP: 2.1E-009 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): 1032 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.5216 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.979E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -10.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.691 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7665 Biowin2 (Non-Linear Model) : 0.8333 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6279 (weeks-months) Biowin4 (Primary Survey Model) : 3.5992 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5279 Biowin6 (MITI Non-Linear Model): 0.2286 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3353 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): 2.8E-007 Pa (2.1E-009 mm Hg) Log Koa (Koawin est ): 11.691 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.7 Octanol/air (Koa) model: 0.121 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.906 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.2181 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 58.8781 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.283 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.180 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.315000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 7.365000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.355 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.734 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.24 Log Koc: 1.582 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 = 0.318 (BCF = 2.082) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 1.04E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.599E+008 hours (3.999E+007 days) Half-Life from Model Lake : 1.047E+010 hours (4.363E+008 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00614 2.23 1000 Water 36.4 900 1000 Soil 63.5 1.8e+003 1000 Sediment 0.0846 8.1e+003 0 Persistence Time: 1.1e+003 hr
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