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- Double-bond stereo
4-[(5Z)-5-Benzylidene-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanamide
c1ccc(cc1)/C=C\2/C(=O)N(C(=S)S2)CCCC(=O)N
InChI=1S/C14H14N2O2S2/c15-12(17)7-4-8-16-13(18)11(20-14(16)19)9-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H2,15,17)/b11-9-
RUYICEQRGRFGIJ-LUAWRHEFSA-N
CSID:1145344, http://www.chemspider.com/Chemical-Structure.1145344.html (accessed 15:40, 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) = 0.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.94 (Adapted Stein & Brown method) Melting Pt (deg C): 242.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-012 (Modified Grain method) Subcooled liquid VP: 6E-010 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): 3901 log Kow used: 0.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43768 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.708E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.54 (KowWin est) Log Kaw used: -10.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1501 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4357 (weeks-months) Biowin4 (Primary Survey Model) : 3.8214 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2494 Biowin6 (MITI Non-Linear Model): 0.0672 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5542 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): 8E-008 Pa (6E-010 mm Hg) Log Koa (Koawin est ): 10.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.5 Octanol/air (Koa) model: 0.0108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.464 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.0003 E-12 cm3/molecule-sec Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.104 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 738 Log Koc: 2.868 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 = 0.500 (BCF = 3.162) log Kow used: 0.54 (estimated) Volatilization from Water: Henry LC: 1.92E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.338E+008 hours (2.224E+007 days) Half-Life from Model Lake : 5.823E+009 hours (2.426E+008 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0476 3.18 1000 Water 45.6 900 1000 Soil 54.2 1.8e+003 1000 Sediment 0.0906 8.1e+003 0 Persistence Time: 889 hr
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