Try beta.chemspider
- Double-bond stereo
(2E,5E)-5-(3,4-Dichlorobenzylidene)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
O=C2C(\S\C(=C\C(=O)c1ccc(OC)cc1)N2)=C/c3ccc(Cl)c(Cl)c3
InChI=1S/C19H13Cl2NO3S/c1-25-13-5-3-12(4-6-13)16(23)10-18-22-19(24)17(26-18)9-11-2-7-14(20)15(21)8-11/h2-10H,1H3,(H,22,24)/b17-9+,18-10+
ILWUGAKJJQQLJK-BEQMOXJMSA-N
CSID:7122295, http://www.chemspider.com/Chemical-Structure.7122295.html (accessed 03:08, Jul 6, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.73 (Adapted Stein & Brown method) Melting Pt (deg C): 245.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-012 (Modified Grain method) Subcooled liquid VP: 4.25E-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): 0.4223 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.584 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.14E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.177E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -11.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.147 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5382 Biowin2 (Non-Linear Model) : 0.0907 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7533 (months ) Biowin4 (Primary Survey Model) : 3.1912 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0257 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6448 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): 5.67E-008 Pa (4.25E-010 mm Hg) Log Koa (Koawin est ): 16.147 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 52.9 Octanol/air (Koa) model: 3.44E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.6730 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.674 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 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 : 2.634E+004 Log Koc: 4.421 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 = 1.906 (BCF = 80.46) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 5.14E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.296E+010 hours (9.567E+008 days) Half-Life from Model Lake : 2.505E+011 hours (1.044E+010 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.000773 2.62 1000 Water 7.79 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 7.17 1.3e+004 0 Persistence Time: 3.05e+003 hr
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