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- Double-bond stereo
2-{(3Z)-3-[3-(3-Ethoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-2-oxo-2,3-dihydro-1H-indol-1-yl}-N-(2-methylphenyl)acetamide
CCOCCCN1C(=O)/C(=C/2\c3ccccc3N(C2=O)CC(=O)Nc4ccccc4C)/SC1=S
InChI=1S/C25H25N3O4S2/c1-3-32-14-8-13-27-24(31)22(34-25(27)33)21-17-10-5-7-12-19(17)28(23(21)30)15-20(29)26-18-11-6-4-9-16(18)2/h4-7,9-12H,3,8,13-15H2,1-2H3,(H,26,29)/b22-21-
ZAWMWMDJRDJRFG-DQRAZIAOSA-N
CSID:1602529, http://www.chemspider.com/Chemical-Structure.1602529.html (accessed 05:09, Jun 1, 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) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 790.40 (Adapted Stein & Brown method) Melting Pt (deg C): 348.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-019 (Modified Grain method) Subcooled liquid VP: 5.98E-016 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): 17.5 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 103.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.546E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -16.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.058 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8494 Biowin2 (Non-Linear Model) : 0.7672 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8578 (months ) Biowin4 (Primary Survey Model) : 3.6707 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0263 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2096 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): 7.97E-014 Pa (5.98E-016 mm Hg) Log Koa (Koawin est ): 18.058 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.76E+007 Octanol/air (Koa) model: 2.81E+005 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 = 81.9896 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.565 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 : 2.191E+004 Log Koc: 4.341 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 = 0.779 (BCF = 6.008) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 1.78E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.323E+014 hours (3.051E+013 days) Half-Life from Model Lake : 7.988E+015 hours (3.328E+014 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.0376 2.53 1000 Water 27.2 1.44e+003 1000 Soil 72.7 2.88e+003 1000 Sediment 0.0981 1.3e+004 0 Persistence Time: 1.46e+003 hr
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