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- Double-bond stereo
N-Cyclopentyl-4-[(5Z)-5-(3,4-dimethoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanamide
COc1ccc(cc1OC)/C=C\2/C(=O)N(C(=S)S2)CCCC(=O)NC3CCCC3
InChI=1S/C21H26N2O4S2/c1-26-16-10-9-14(12-17(16)27-2)13-18-20(25)23(21(28)29-18)11-5-8-19(24)22-15-6-3-4-7-15/h9-10,12-13,15H,3-8,11H2,1-2H3,(H,22,24)/b18-13-
PZXKOBAPRGCBEJ-AQTBWJFISA-N
CSID:1114490, http://www.chemspider.com/Chemical-Structure.1114490.html (accessed 06:55, May 29, 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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 670.76 (Adapted Stein & Brown method) Melting Pt (deg C): 292.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-015 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 15.72 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 286.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.892E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -12.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.513 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2248 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0142 (months ) Biowin4 (Primary Survey Model) : 3.7859 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3343 Biowin6 (MITI Non-Linear Model): 0.0444 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8252 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): 1.35E-010 Pa (1.01E-012 mm Hg) Log Koa (Koawin est ): 14.513 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E+004 Octanol/air (Koa) model: 80 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 = 93.1333 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.378 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1314 Log Koc: 3.119 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 = 1.170 (BCF = 14.79) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 2.02E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.042E+010 hours (2.518E+009 days) Half-Life from Model Lake : 6.591E+011 hours (2.746E+010 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 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 0.0531 2.28 1000 Water 19.5 1.44e+003 1000 Soil 80.3 2.88e+003 1000 Sediment 0.147 1.3e+004 0 Persistence Time: 1.54e+003 hr
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