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5-(4-Ethoxyphenyl)-4-(2-furoyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-1,5-dihydro-2H-pyrrol-2-one
CCOc1ccc(cc1)C2C(=C(C(=O)N2CCCn3ccnc3)O)C(=O)c4ccco4
InChI=1S/C23H23N3O5/c1-2-30-17-8-6-16(7-9-17)20-19(21(27)18-5-3-14-31-18)22(28)23(29)26(20)12-4-11-25-13-10-24-15-25/h3,5-10,13-15,20,28H,2,4,11-12H2,1H3
PQXNPZRAQXQVDY-UHFFFAOYSA-N
CSID:2192025, http://www.chemspider.com/Chemical-Structure.2192025.html (accessed 01:30, Apr 25, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.43 (Adapted Stein & Brown method) Melting Pt (deg C): 282.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.63E-018 (Modified Grain method) Subcooled liquid VP: 3.97E-015 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): 68.74 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.226 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.542E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -15.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.889 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0545 Biowin2 (Non-Linear Model) : 0.9327 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2930 (weeks-months) Biowin4 (Primary Survey Model) : 3.6295 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3295 Biowin6 (MITI Non-Linear Model): 0.0836 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7097 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): 5.29E-013 Pa (3.97E-015 mm Hg) Log Koa (Koawin est ): 16.889 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.67E+006 Octanol/air (Koa) model: 1.9E+004 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 = 145.9478 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.879 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 Reaction With Nitrate Radicals May Be Important! 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 : 1643 Log Koc: 3.216 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 = -0.174 (BCF = 0.6703) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 1.86E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.462E+013 hours (2.693E+012 days) Half-Life from Model Lake : 7.05E+014 hours (2.937E+013 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.0445 1.64 1000 Water 30.8 900 1000 Soil 69.1 1.8e+003 1000 Sediment 0.0941 8.1e+003 0 Persistence Time: 996 hr
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