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- Double-bond stereo
2-[(2Z)-2-({4-[(Difluoromethyl)sulfanyl]phenyl}imino)-3-(1-methoxy-2-propanyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CC(COC)N\1C(=O)C(S/C1=N\c2ccc(cc2)SC(F)F)CC(=O)Nc3ccc(cc3)F
InChI=1S/C22H22F3N3O3S2/c1-13(12-31-2)28-20(30)18(11-19(29)26-15-5-3-14(23)4-6-15)33-22(28)27-16-7-9-17(10-8-16)32-21(24)25/h3-10,13,18,21H,11-12H2,1-2H3,(H,26,29)/b27-22-
BOLRWJUTXFRBPX-QYQHSDTDSA-N
CSID:3405603, http://www.chemspider.com/Chemical-Structure.3405603.html (accessed 23:17, May 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.25 (Adapted Stein & Brown method) Melting Pt (deg C): 276.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-014 (Modified Grain method) Subcooled liquid VP: 8.26E-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): 4.315 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7486 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.124E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -16.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.818 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2264 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5756 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5445 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3847 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7198 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): 1.1E-009 Pa (8.26E-012 mm Hg) Log Koa (Koawin est ): 18.818 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.72E+003 Octanol/air (Koa) model: 1.61E+006 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 = 86.7173 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.480 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 : 1.235E+005 Log Koc: 5.092 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 = 1.316 (BCF = 20.69) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 1.55E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.426E+014 hours (3.511E+013 days) Half-Life from Model Lake : 9.192E+015 hours (3.83E+014 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 8.61e-007 2.96 1000 Water 10.5 4.32e+003 1000 Soil 89.4 8.64e+003 1000 Sediment 0.121 3.89e+004 0 Persistence Time: 5.17e+003 hr
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