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3-[(2S)-3-[Hydroxy(4-methylphenyl)methylene]-2-(3-methoxyphenyl)-4,5-dioxo-1-pyrrolidinyl]propanoate
O=C([O-])CCN3C(=O)C(=O)C(=C(O)c1ccc(cc1)C)[C@@H]3c2cccc(OC)c2
InChI=1S/C22H21NO6/c1-13-6-8-14(9-7-13)20(26)18-19(15-4-3-5-16(12-15)29-2)23(11-10-17(24)25)22(28)21(18)27/h3-9,12,19,26H,10-11H2,1-2H3,(H,24,25)/p-1/t19-/m0/s1
XQRNYNDVDCRSIM-IBGZPJMESA-M
CSID:5639849, http://www.chemspider.com/Chemical-Structure.5639849.html (accessed 17:19, Jul 8, 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) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.31 (Adapted Stein & Brown method) Melting Pt (deg C): 272.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-017 (Modified Grain method) Subcooled liquid VP: 1.87E-014 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): 62.16 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.356 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.98E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.946E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -20.789 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.809 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1874 Biowin2 (Non-Linear Model) : 0.9907 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6627 (weeks-months) Biowin4 (Primary Survey Model) : 4.0063 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3966 Biowin6 (MITI Non-Linear Model): 0.1059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3640 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): 2.49E-012 Pa (1.87E-014 mm Hg) Log Koa (Koawin est ): 22.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+006 Octanol/air (Koa) model: 1.58E+010 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 = 121.5912 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.056 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 : 25.96 Log Koc: 1.414 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: 2.02 (estimated) Volatilization from Water: Henry LC: 3.98E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.925E+019 hours (1.219E+018 days) Half-Life from Model Lake : 3.191E+020 hours (1.33E+019 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 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 3.46e-008 1.03 1000 Water 22.7 900 1000 Soil 77.2 1.8e+003 1000 Sediment 0.0896 8.1e+003 0 Persistence Time: 1.43e+003 hr
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