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- Double-bond stereo
(2Z)-5-Benzyl-2-[(2E)-(2-chlorobenzylidene)hydrazono]-3-phenyl-1,3-thiazolidin-4-one
Clc4c(\C=N\N=C1/SC(C(=O)N1c2ccccc2)Cc3ccccc3)cccc4
InChI=1S/C23H18ClN3OS/c24-20-14-8-7-11-18(20)16-25-26-23-27(19-12-5-2-6-13-19)22(28)21(29-23)15-17-9-3-1-4-10-17/h1-14,16,21H,15H2/b25-16+,26-23-
UXOQOFUGRCTRLU-IYLGLBRYSA-N
CSID:7909873, http://www.chemspider.com/Chemical-Structure.7909873.html (accessed 10:31, May 13, 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) = 6.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.71 (Adapted Stein & Brown method) Melting Pt (deg C): 245.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-012 (Modified Grain method) Subcooled liquid VP: 4.26E-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): 0.01453 log Kow used: 6.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0041419 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.541E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.09 (KowWin est) Log Kaw used: -11.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.117 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8862 Biowin2 (Non-Linear Model) : 0.8695 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9795 (months ) Biowin4 (Primary Survey Model) : 3.2232 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3423 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0830 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): 5.68E-008 Pa (4.26E-010 mm Hg) Log Koa (Koawin est ): 17.117 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 52.8 Octanol/air (Koa) model: 3.21E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.1287 E-12 cm3/molecule-sec Half-Life = 0.304 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.654 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.966E+006 Log Koc: 6.472 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 = 3.988 (BCF = 9736) log Kow used: 6.09 (estimated) Volatilization from Water: Henry LC: 2.3E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.216E+009 hours (2.174E+008 days) Half-Life from Model Lake : 5.691E+010 hours (2.371E+009 days) Removal In Wastewater Treatment: Total removal: 92.50 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.73 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 0.00195 7.31 1000 Water 2.21 1.44e+003 1000 Soil 48.7 2.88e+003 1000 Sediment 49.1 1.3e+004 0 Persistence Time: 5.32e+003 hr
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