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- Double-bond stereo
(5Z)-5-[(2E)-3-Phenyl-2-propen-1-ylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
c1ccc(cc1)CCCN2C(=O)/C(=C/C=C/c3ccccc3)/SC2=O
InChI=1S/C21H19NO2S/c23-20-19(15-7-13-17-9-3-1-4-10-17)25-21(24)22(20)16-8-14-18-11-5-2-6-12-18/h1-7,9-13,15H,8,14,16H2/b13-7+,19-15-
JFCSRCYWNXMOMS-DEJPRBEVSA-N
CSID:1625190, http://www.chemspider.com/Chemical-Structure.1625190.html (accessed 02:14, Jul 8, 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.88 (Adapted Stein & Brown method) Melting Pt (deg C): 242.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-012 (Modified Grain method) Subcooled liquid VP: 6.02E-010 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): 0.1485 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.049438 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.12E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.143E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -5.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8920 Biowin2 (Non-Linear Model) : 0.9022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3961 (weeks-months) Biowin4 (Primary Survey Model) : 3.2848 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1836 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0278 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): 8.03E-008 Pa (6.02E-010 mm Hg) Log Koa (Koawin est ): 11.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.4 Octanol/air (Koa) model: 0.0375 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.75 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.3503 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.390 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.720000 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.830 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.478E+005 Log Koc: 5.170 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 = 3.469 (BCF = 2943) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 4.12E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.657E+004 hours (1107 days) Half-Life from Model Lake : 2.9E+005 hours (1.208E+004 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 0.0342 1.4 1000 Water 7.87 900 1000 Soil 49.9 1.8e+003 1000 Sediment 42.2 8.1e+003 0 Persistence Time: 1.82e+003 hr
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