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- Double-bond stereo
3-[(5E)-5-(2-Furylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide
S=C1S/C(C(=O)N1CCC(=O)Nc2ccc([N+]([O-])=O)cc2)=C/c3occc3
InChI=1S/C17H13N3O5S2/c21-15(18-11-3-5-12(6-4-11)20(23)24)7-8-19-16(22)14(27-17(19)26)10-13-2-1-9-25-13/h1-6,9-10H,7-8H2,(H,18,21)/b14-10+
UZLZMZIJNYXKAJ-GXDHUFHOSA-N
CSID:5496896, http://www.chemspider.com/Chemical-Structure.5496896.html (accessed 17:12, Apr 24, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.41 (Adapted Stein & Brown method) Melting Pt (deg C): 291.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-015 (Modified Grain method) Subcooled liquid VP: 1.09E-012 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): 15.24 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1072.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.14E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.145E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -12.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.112 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6707 Biowin2 (Non-Linear Model) : 0.5384 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0296 (months ) Biowin4 (Primary Survey Model) : 3.5682 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2598 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2033 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): 1.45E-010 Pa (1.09E-012 mm Hg) Log Koa (Koawin est ): 15.112 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E+004 Octanol/air (Koa) model: 318 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.5394 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.252 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 Reaction With Nitrate Radicals May Be Important! 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 : 1762 Log Koc: 3.246 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 = 1.006 (BCF = 10.14) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 3.14E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.745E+011 hours (1.56E+010 days) Half-Life from Model Lake : 4.086E+012 hours (1.702E+011 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 0.0235 2.1 1000 Water 20.6 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 0.11 1.3e+004 0 Persistence Time: 1.73e+003 hr
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