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3-Hydroxy-4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbonyl]-1-[2-(4-morpholinyl)ethyl]-5-(2-thienyl)-1,5-dihydro-2H-pyrrol-2-one
Cc1c(sc(n1)c2ccccc2)C(=O)C3=C(C(=O)N(C3c4cccs4)CCN5CCOCC5)O
InChI=1S/C25H25N3O4S2/c1-16-23(34-24(26-16)17-6-3-2-4-7-17)21(29)19-20(18-8-5-15-33-18)28(25(31)22(19)30)10-9-27-11-13-32-14-12-27/h2-8,15,20,30H,9-14H2,1H3
AHFULPWKTRKSEN-UHFFFAOYSA-N
CSID:2223441, http://www.chemspider.com/Chemical-Structure.2223441.html (accessed 05:08, Jun 1, 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): 711.66 (Adapted Stein & Brown method) Melting Pt (deg C): 311.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-020 (Modified Grain method) Subcooled liquid VP: 3.94E-017 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): 23.68 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 331.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Thiophenes Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.609E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -21.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.896 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5174 Biowin2 (Non-Linear Model) : 0.0189 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8709 (months ) Biowin4 (Primary Survey Model) : 3.0840 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1650 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6350 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): 5.25E-015 Pa (3.94E-017 mm Hg) Log Koa (Koawin est ): 22.896 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.71E+008 Octanol/air (Koa) model: 1.93E+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 = 217.4517 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.590 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 : 9023 Log Koc: 3.955 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 = -0.180 (BCF = 0.6612) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 1.83E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.123E+019 hours (2.968E+018 days) Half-Life from Model Lake : 7.77E+020 hours (3.238E+019 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 8.15e-006 1.13 1000 Water 28.4 1.44e+003 1000 Soil 71.5 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.69e+003 hr
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