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2-[4-(2-Methyl-2-propanyl)phenyl]-3-[4-(pentyloxy)phenyl]-1,3-thiazolidin-4-one
CCCCCOc1ccc(cc1)N2C(SCC2=O)c3ccc(cc3)C(C)(C)C
InChI=1S/C24H31NO2S/c1-5-6-7-16-27-21-14-12-20(13-15-21)25-22(26)17-28-23(25)18-8-10-19(11-9-18)24(2,3)4/h8-15,23H,5-7,16-17H2,1-4H3
UCTFSRIZWFVTIH-UHFFFAOYSA-N
CSID:3783416, http://www.chemspider.com/Chemical-Structure.3783416.html (accessed 16:42, Jun 14, 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) = 6.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.98 (Adapted Stein & Brown method) Melting Pt (deg C): 221.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.71E-011 (Modified Grain method) Subcooled liquid VP: 9.6E-009 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): 0.006651 log Kow used: 6.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0089222 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.03E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.064E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.65 (KowWin est) Log Kaw used: -6.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.134 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8248 Biowin2 (Non-Linear Model) : 0.9186 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2945 (weeks-months) Biowin4 (Primary Survey Model) : 3.6723 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1938 Biowin6 (MITI Non-Linear Model): 0.0436 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2704 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): 1.28E-006 Pa (9.6E-009 mm Hg) Log Koa (Koawin est ): 13.134 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.34 Octanol/air (Koa) model: 3.34 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.9616 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.690 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.463E+005 Log Koc: 5.391 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 = 4.420 (BCF = 2.628e+004) log Kow used: 6.65 (estimated) Volatilization from Water: Henry LC: 8.03E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.454E+005 hours (6058 days) Half-Life from Model Lake : 1.586E+006 hours (6.609E+004 days) Removal In Wastewater Treatment: Total removal: 93.61 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.83 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 0.0445 3.38 1000 Water 2.38 900 1000 Soil 31.9 1.8e+003 1000 Sediment 65.7 8.1e+003 0 Persistence Time: 3.03e+003 hr
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