Try beta.chemspider
- 1 of 1 defined stereocentres
2-[(5S)-2,4-Dioxo-3-phenyl-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide
O=C2S[C@H](C(=O)N2c1ccccc1)CC(=O)Nc3ccc(OCC)cc3
InChI=1S/C19H18N2O4S/c1-2-25-15-10-8-13(9-11-15)20-17(22)12-16-18(23)21(19(24)26-16)14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,20,22)/t16-/m0/s1
MNYUWNCXVJTNCT-INIZCTEOSA-N
CSID:5467214, http://www.chemspider.com/Chemical-Structure.5467214.html (accessed 05:19, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.47 (Adapted Stein & Brown method) Melting Pt (deg C): 278.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.5E-015 (Modified Grain method) Subcooled liquid VP: 6.01E-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): 96.42 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2546 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.94E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.802E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -11.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.585 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0413 Biowin2 (Non-Linear Model) : 0.9889 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2903 (weeks-months) Biowin4 (Primary Survey Model) : 3.6007 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1176 Biowin6 (MITI Non-Linear Model): 0.0158 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1826 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): 8.01E-010 Pa (6.01E-012 mm Hg) Log Koa (Koawin est ): 13.585 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.74E+003 Octanol/air (Koa) model: 9.44 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.4609 E-12 cm3/molecule-sec Half-Life = 0.225 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.704 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 : 1757 Log Koc: 3.245 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 = 0.818 (BCF = 6.58) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 5.94E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.897E+010 hours (7.904E+008 days) Half-Life from Model Lake : 2.07E+011 hours (8.623E+009 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.0945 5.41 1000 Water 25.9 900 1000 Soil 73.9 1.8e+003 1000 Sediment 0.0967 8.1e+003 0 Persistence Time: 1.14e+003 hr
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