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- Double-bond stereo
(5E)-5-[4-(Benzyloxy)benzylidene]-2-[4-(3-methylphenyl)-1-piperazinyl]-1,3-thiazol-4(5H)-one
Cc1cccc(c1)N2CCN(CC2)C3=NC(=O)/C(=C\c4ccc(cc4)OCc5ccccc5)/S3
InChI=1S/C28H27N3O2S/c1-21-6-5-9-24(18-21)30-14-16-31(17-15-30)28-29-27(32)26(34-28)19-22-10-12-25(13-11-22)33-20-23-7-3-2-4-8-23/h2-13,18-19H,14-17,20H2,1H3/b26-19+
OHPTUZDMSZPQPY-LGUFXXKBSA-N
CSID:1480006, http://www.chemspider.com/Chemical-Structure.1480006.html (accessed 22:52, Apr 26, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.93 (Adapted Stein & Brown method) Melting Pt (deg C): 274.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-014 (Modified Grain method) Subcooled liquid VP: 1.07E-011 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): 0.01589 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.028874 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.57E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.505E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -15.836 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.516 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6334 Biowin2 (Non-Linear Model) : 0.2213 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7956 (months ) Biowin4 (Primary Survey Model) : 2.8957 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3968 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0158 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): 1.43E-009 Pa (1.07E-011 mm Hg) Log Koa (Koawin est ): 21.516 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+003 Octanol/air (Koa) model: 8.05E+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 = 346.6845 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.214 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 2.679E+007 Log Koc: 7.428 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 = 3.671 (BCF = 4688) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 3.57E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.554E+014 hours (1.481E+013 days) Half-Life from Model Lake : 3.877E+015 hours (1.615E+014 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 1.68e-006 0.701 1000 Water 3.36 1.44e+003 1000 Soil 56.7 2.88e+003 1000 Sediment 40 1.3e+004 0 Persistence Time: 4.64e+003 hr
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