5-(3,4-Dimethoxyphenyl)-4-(4-ethoxy-3-methylbenzoyl)-3-hydroxy-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one
CCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)Cc4cccnc4)O
InChI=1S/C28H28N2O6/c1-5-36-21-10-9-20(13-17(21)2)26(31)24-25(19-8-11-22(34-3)23(14-19)35-4)30(28(33)27(24)32)16-18-7-6-12-29-15-18/h6-15,25,32H,5,16H2,1-4H3
HPHDGBFKMKIMRF-UHFFFAOYSA-N
CSID:12234438, http://www.chemspider.com/Chemical-Structure.12234438.html (accessed 13:02, Mar 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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.85 (Adapted Stein & Brown method) Melting Pt (deg C): 293.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.68E-019 (Modified Grain method) Subcooled liquid VP: 6.55E-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): 100.2 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6576 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 : 3.97E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.285E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -18.790 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.400 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1865 Biowin2 (Non-Linear Model) : 0.9940 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7395 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5996 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3253 Biowin6 (MITI Non-Linear Model): 0.0387 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3289 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): 8.73E-014 Pa (6.55E-016 mm Hg) Log Koa (Koawin est ): 21.400 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.44E+007 Octanol/air (Koa) model: 6.17E+008 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 = 114.5839 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.120 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 : 5.7E+004 Log Koc: 4.756 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 = 0.468 (BCF = 2.941) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 3.97E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.26E+017 hours (1.358E+016 days) Half-Life from Model Lake : 3.556E+018 hours (1.482E+017 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.34 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 3.12e-005 2.05 1000 Water 10.6 4.32e+003 1000 Soil 89.3 8.64e+003 1000 Sediment 0.12 3.89e+004 0 Persistence Time: 5.13e+003 hr
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