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2-{4-[4-Hydroxy-1-(2-methoxyethyl)-3-(4-methoxy-3-methylbenzoyl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]phenoxy}acetamide
Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCC(=O)N)CCOC)O
InChI=1S/C24H26N2O7/c1-14-12-16(6-9-18(14)32-3)22(28)20-21(26(10-11-31-2)24(30)23(20)29)15-4-7-17(8-5-15)33-13-19(25)27/h4-9,12,21,29H,10-11,13H2,1-3H3,(H2,25,27)
HUHBYYBMLLVAFP-UHFFFAOYSA-N
CSID:11730600, http://www.chemspider.com/Chemical-Structure.11730600.html (accessed 00:27, Jul 6, 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) = 0.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 695.72 (Adapted Stein & Brown method) Melting Pt (deg C): 304.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.79E-020 (Modified Grain method) Subcooled liquid VP: 1.29E-016 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): 41.63 log Kow used: 0.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1377 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.406E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.25 (KowWin est) Log Kaw used: -18.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.535 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0882 Biowin2 (Non-Linear Model) : 0.9859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0241 (months ) Biowin4 (Primary Survey Model) : 3.7861 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5224 Biowin6 (MITI Non-Linear Model): 0.1533 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5479 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): 1.72E-014 Pa (1.29E-016 mm Hg) Log Koa (Koawin est ): 18.535 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E+008 Octanol/air (Koa) model: 8.41E+005 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 = 112.0922 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.145 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 66.69 Log Koc: 1.824 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: 0.25 (estimated) Volatilization from Water: Henry LC: 1.27E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.828E+016 hours (4.095E+015 days) Half-Life from Model Lake : 1.072E+018 hours (4.467E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00228 2.09 1000 Water 48.3 1.44e+003 1000 Soil 51.6 2.88e+003 1000 Sediment 0.0956 1.3e+004 0 Persistence Time: 1.18e+003 hr
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