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- Double-bond stereo
(5Z)-3-(3-Chlorophenyl)-5-(2-methoxybenzylidene)-1,3-thiazolidine-2,4-dione
COc1ccccc1/C=C\2/C(=O)N(C(=O)S2)c3cccc(c3)Cl
InChI=1S/C17H12ClNO3S/c1-22-14-8-3-2-5-11(14)9-15-16(20)19(17(21)23-15)13-7-4-6-12(18)10-13/h2-10H,1H3/b15-9-
KDPUCURFWSHVBV-DHDCSXOGSA-N
CSID:1035273, http://www.chemspider.com/Chemical-Structure.1035273.html (accessed 15:02, May 19, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.64 (Adapted Stein & Brown method) Melting Pt (deg C): 233.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-011 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 7 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20944 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.890E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -6.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.496 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5324 Biowin2 (Non-Linear Model) : 0.1586 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1703 (months ) Biowin4 (Primary Survey Model) : 3.2606 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0429 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3047 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): 2.52E-007 Pa (1.89E-009 mm Hg) Log Koa (Koawin est ): 9.496 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.9 Octanol/air (Koa) model: 0.000769 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.058 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.1963 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.132 Hrs 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1851 Log Koc: 3.267 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 = 1.980 (BCF = 95.48) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 2.36E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.614E+004 hours (1922 days) Half-Life from Model Lake : 5.034E+005 hours (2.098E+004 days) Removal In Wastewater Treatment: Total removal: 12.59 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 0.0755 3.22 1000 Water 13.6 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 1.11 1.3e+004 0 Persistence Time: 1.73e+003 hr
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