Try beta.chemspider
4-[(2,4-Dimethyl-1,3-thiazol-5-yl)carbonyl]-3-hydroxy-5-(2-methoxyphenyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one
Cc1c(sc(n1)C)C(=O)C2=C(C(=O)N(C2c3ccccc3OC)CCCN4CCOCC4)O
InChI=1S/C24H29N3O5S/c1-15-23(33-16(2)25-15)21(28)19-20(17-7-4-5-8-18(17)31-3)27(24(30)22(19)29)10-6-9-26-11-13-32-14-12-26/h4-5,7-8,20,29H,6,9-14H2,1-3H3
GSZIMUQCYXFHEU-UHFFFAOYSA-N
CSID:2224371, http://www.chemspider.com/Chemical-Structure.2224371.html (accessed 05:21, May 3, 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) = 1.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.56 (Adapted Stein & Brown method) Melting Pt (deg C): 284.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-018 (Modified Grain method) Subcooled liquid VP: 2.72E-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): 84.09 log Kow used: 1.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1363.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.92E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.656E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.30 (KowWin est) Log Kaw used: -24.438 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.738 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5874 Biowin2 (Non-Linear Model) : 0.0703 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7690 (months ) Biowin4 (Primary Survey Model) : 3.1223 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1602 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7188 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): 3.63E-013 Pa (2.72E-015 mm Hg) Log Koa (Koawin est ): 25.738 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.27E+006 Octanol/air (Koa) model: 1.34E+013 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 = 219.7108 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.584 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 : 471.6 Log Koc: 2.674 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 = -0.538 (BCF = 0.29) log Kow used: 1.30 (estimated) Volatilization from Water: Henry LC: 8.92E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.425E+023 hours (5.939E+021 days) Half-Life from Model Lake : 1.555E+024 hours (6.479E+022 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 5.9e-011 0.74 1000 Water 38.7 1.44e+003 1000 Soil 61.3 2.88e+003 1000 Sediment 0.0903 1.3e+004 0 Persistence Time: 1.39e+003 hr
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