Try beta.chemspider
4-(4-Chlorobenzoyl)-3-hydroxy-5-(3,4,5-trimethoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one
COc1cc(cc(c1OC)OC)C2C(=C(C(=O)N2)O)C(=O)c3ccc(cc3)Cl
InChI=1S/C20H18ClNO6/c1-26-13-8-11(9-14(27-2)19(13)28-3)16-15(18(24)20(25)22-16)17(23)10-4-6-12(21)7-5-10/h4-9,16,24H,1-3H3,(H,22,25)
DFBCDTXPBJQOPD-UHFFFAOYSA-N
CSID:12281537, http://www.chemspider.com/Chemical-Structure.12281537.html (accessed 21:55, Apr 28, 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) = 1.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.80 (Adapted Stein & Brown method) Melting Pt (deg C): 259.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.77E-016 (Modified Grain method) Subcooled liquid VP: 1.39E-013 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): 239.1 log Kow used: 1.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.907 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.378E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.27 (KowWin est) Log Kaw used: -19.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.351 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1443 Biowin2 (Non-Linear Model) : 0.9953 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0091 (months ) Biowin4 (Primary Survey Model) : 3.6438 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5489 Biowin6 (MITI Non-Linear Model): 0.1654 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6374 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): 1.85E-011 Pa (1.39E-013 mm Hg) Log Koa (Koawin est ): 20.351 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E+005 Octanol/air (Koa) model: 5.51E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.6944 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.566 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 285.3 Log Koc: 2.455 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 = -0.563 (BCF = 0.2737) log Kow used: 1.27 (estimated) Volatilization from Water: Henry LC: 2.03E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.796E+017 hours (2.415E+016 days) Half-Life from Model Lake : 6.323E+018 hours (2.634E+017 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 2.29e-007 0.725 1000 Water 39.2 1.44e+003 1000 Soil 60.7 2.88e+003 1000 Sediment 0.0905 1.3e+004 0 Persistence Time: 1.38e+003 hr
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