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- Double-bond stereo
(5Z)-3-Isopropyl-5-(4-nitrobenzylidene)-2-thioxo-1,3-thiazolidin-4-one
CC(C)N1C(=O)/C(=C/c2ccc(cc2)[N+](=O)[O-])/SC1=S
InChI=1S/C13H12N2O3S2/c1-8(2)14-12(16)11(20-13(14)19)7-9-3-5-10(6-4-9)15(17)18/h3-8H,1-2H3/b11-7-
QRVJFVCPYNTYNV-XFFZJAGNSA-N
CSID:4761547, http://www.chemspider.com/Chemical-Structure.4761547.html (accessed 02:49, May 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.17 (Adapted Stein & Brown method) Melting Pt (deg C): 213.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-010 (Modified Grain method) Subcooled liquid VP: 2.42E-008 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): 50.67 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 923.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.906E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -8.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.170 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5058 Biowin2 (Non-Linear Model) : 0.2337 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2939 (weeks-months) Biowin4 (Primary Survey Model) : 3.4999 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2770 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7261 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): 3.23E-006 Pa (2.42E-008 mm Hg) Log Koa (Koawin est ): 11.170 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.93 Octanol/air (Koa) model: 0.0363 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 0.744 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.6327 E-12 cm3/molecule-sec Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.307 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): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 896.5 Log Koc: 2.953 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 = 1.054 (BCF = 11.33) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 3.15E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.264E+007 hours (1.36E+006 days) Half-Life from Model Lake : 3.561E+008 hours (1.484E+007 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 0.0131 3.41 1000 Water 19.1 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.108 8.1e+003 0 Persistence Time: 1.48e+003 hr
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