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- Double-bond stereo
(5Z)-3-Ethyl-5-(2-nitrobenzylidene)-2-thioxo-1,3-thiazolidin-4-one
CCN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])/SC1=S
InChI=1S/C12H10N2O3S2/c1-2-13-11(15)10(19-12(13)18)7-8-5-3-4-6-9(8)14(16)17/h3-7H,2H2,1H3/b10-7-
OIZKXZFSDHBELP-YFHOEESVSA-N
CSID:4683804, http://www.chemspider.com/Chemical-Structure.4683804.html (accessed 17:15, May 21, 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.57 (Adapted Stein & Brown method) Melting Pt (deg C): 211.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-010 (Modified Grain method) Subcooled liquid VP: 3.16E-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): 139.1 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1811 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.188E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -9.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.874 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5125 Biowin2 (Non-Linear Model) : 0.2712 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3249 (weeks-months) Biowin4 (Primary Survey Model) : 3.5201 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1356 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4547 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): 4.21E-006 Pa (3.16E-008 mm Hg) Log Koa (Koawin est ): 10.874 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.712 Octanol/air (Koa) model: 0.0184 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 0.595 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.3408 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.500 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): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 579.9 Log Koc: 2.763 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 = 0.733 (BCF = 5.401) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 2.37E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.238E+007 hours (1.766E+006 days) Half-Life from Model Lake : 4.624E+008 hours (1.926E+007 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 0.00907 3.62 1000 Water 26 900 1000 Soil 73.9 1.8e+003 1000 Sediment 0.0863 8.1e+003 0 Persistence Time: 1.31e+003 hr
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