Try beta.chemspider
1-[3-(Diethylamino)propyl]-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-5-(4-fluorophenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2c(nc(s2)C)C)c3ccc(cc3)F
InChI=1S/C23H28FN3O3S/c1-5-26(6-2)12-7-13-27-19(16-8-10-17(24)11-9-16)18(21(29)23(27)30)20(28)22-14(3)25-15(4)31-22/h8-11,19,29H,5-7,12-13H2,1-4H3
TXHFTYBMHIFEMP-UHFFFAOYSA-N
CSID:2962654, http://www.chemspider.com/Chemical-Structure.2962654.html (accessed 10:41, May 11, 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) = 2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.68 (Adapted Stein & Brown method) Melting Pt (deg C): 260.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-016 (Modified Grain method) Subcooled liquid VP: 1.21E-013 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): 6.582 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.103 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 : 4.52E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.859E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (KowWin est) Log Kaw used: -20.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0052 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4864 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1060 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0786 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1871 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): 1.61E-011 Pa (1.21E-013 mm Hg) Log Koa (Koawin est ): 23.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86E+005 Octanol/air (Koa) model: 8.18E+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 = 138.8309 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.925 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 : 9430 Log Koc: 3.975 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 = 0.609 (BCF = 4.06) log Kow used: 2.79 (estimated) Volatilization from Water: Henry LC: 4.52E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.734E+019 hours (1.139E+018 days) Half-Life from Model Lake : 2.983E+020 hours (1.243E+019 days) Removal In Wastewater Treatment: Total removal: 4.25 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 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 1.4e-009 0.964 1000 Water 8.54 4.32e+003 1000 Soil 91.3 8.64e+003 1000 Sediment 0.144 3.89e+004 0 Persistence Time: 5.8e+003 hr
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