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- Double-bond stereo
(5Z)-3-Anilino-5-(4-pyridinylmethylene)-2-thioxo-1,3-thiazolidin-4-one
c1ccc(cc1)NN2C(=O)/C(=C/c3ccncc3)/SC2=S
InChI=1S/C15H11N3OS2/c19-14-13(10-11-6-8-16-9-7-11)21-15(20)18(14)17-12-4-2-1-3-5-12/h1-10,17H/b13-10-
WPEIBXMRVIDMLJ-RAXLEYEMSA-N
CSID:1308297, http://www.chemspider.com/Chemical-Structure.1308297.html (accessed 01:35, Jul 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.96 (Adapted Stein & Brown method) Melting Pt (deg C): 226.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27E-011 (Modified Grain method) Subcooled liquid VP: 4.75E-009 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): 661.6 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1787e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.22E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.038E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -12.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5719 Biowin2 (Non-Linear Model) : 0.2175 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3145 (weeks-months) Biowin4 (Primary Survey Model) : 3.3817 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5465 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7629 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): 6.33E-007 Pa (4.75E-009 mm Hg) Log Koa (Koawin est ): 13.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.74 Octanol/air (Koa) model: 23.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.1208 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.424 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2390 Log Koc: 3.378 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 = 0.373 (BCF = 2.36) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 6.22E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.666E+011 hours (6.943E+009 days) Half-Life from Model Lake : 1.818E+012 hours (7.574E+010 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 2.07e-005 2.34 1000 Water 34.9 900 1000 Soil 65 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.15e+003 hr
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