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- Double-bond stereo
(5E)-5-[1-(3-Nitrophenyl)ethylidene]-2-thioxo-1,3-thiazolidin-4-one
C/C(=C\1/C(=O)NC(=S)S1)/c2cccc(c2)[N+](=O)[O-]
InChI=1S/C11H8N2O3S2/c1-6(9-10(14)12-11(17)18-9)7-3-2-4-8(5-7)13(15)16/h2-5H,1H3,(H,12,14,17)/b9-6+
FUSPSAGNTDCZEB-RMKNXTFCSA-N
CSID:1042131, http://www.chemspider.com/Chemical-Structure.1042131.html (accessed 22:40, Apr 23, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.45 (Adapted Stein & Brown method) Melting Pt (deg C): 219.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.24E-011 (Modified Grain method) Subcooled liquid VP: 1.11E-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): 227.3 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8812.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.499E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -9.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.995 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5192 Biowin2 (Non-Linear Model) : 0.3124 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3559 (weeks-months) Biowin4 (Primary Survey Model) : 3.5404 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1495 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4071 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): 1.48E-006 Pa (1.11E-008 mm Hg) Log Koa (Koawin est ): 10.995 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03 Octanol/air (Koa) model: 0.0243 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.66 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.0651 E-12 cm3/molecule-sec Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.786 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 391.3 Log Koc: 2.593 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 = 0.613 (BCF = 4.104) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 1.27E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.719E+007 hours (3.216E+006 days) Half-Life from Model Lake : 8.42E+008 hours (3.508E+007 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.0133 1.48 1000 Water 29.8 900 1000 Soil 70.1 1.8e+003 1000 Sediment 0.0866 8.1e+003 0 Persistence Time: 1.16e+003 hr
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