5-{3-[3-(4-Phenoxy-2-propylphenoxy)propoxy]phenyl}-1,3-thiazolidine-2,4-dione
CCCC1=C(C=CC(=C1)OC2=CC=CC=C2)OCCCOC3=CC=CC(=C3)C4C(=O)NC(=O)S4
InChI=1S/C27H27NO5S/c1-2-8-19-17-23(33-21-10-4-3-5-11-21)13-14-24(19)32-16-7-15-31-22-12-6-9-20(18-22)25-26(29)28-27(30)34-25/h3-6,9-14,17-18,25H,2,7-8,15-16H2,1H3,(H,28,29,30)
ZNLPWBJCSSSCCR-UHFFFAOYSA-N
CSID:8003003, http://www.chemspider.com/Chemical-Structure.8003003.html (accessed 05:14, Apr 20, 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) = 7.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 740.92 (Adapted Stein & Brown method) Melting Pt (deg C): 325.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.38E-018 (Modified Grain method) Subcooled liquid VP: 1.32E-014 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): 0.0006664 log Kow used: 7.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00026191 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.073E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.23 (KowWin est) Log Kaw used: -10.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0987 Biowin2 (Non-Linear Model) : 0.9953 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9166 (months ) Biowin4 (Primary Survey Model) : 3.3264 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1083 Biowin6 (MITI Non-Linear Model): 0.0184 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3788 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): 1.76E-012 Pa (1.32E-014 mm Hg) Log Koa (Koawin est ): 17.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E+006 Octanol/air (Koa) model: 4.98E+004 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 = 116.2965 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.104 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.175E+006 Log Koc: 6.337 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 = 4.495 (BCF = 3.124e+004) log Kow used: 7.23 (estimated) Volatilization from Water: Henry LC: 2.05E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.241E+008 hours (2.601E+007 days) Half-Life from Model Lake : 6.809E+009 hours (2.837E+008 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.0199 2.21 1000 Water 1.47 1.44e+003 1000 Soil 31.5 2.88e+003 1000 Sediment 67 1.3e+004 0 Persistence Time: 4.73e+003 hr
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