Try beta.chemspider
2-{[2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]sulfanyl}-N-(2,2,2-trifluoroethyl)acetamide
FC(F)(F)CNC(=O)CSCCN2C(=O)c1ccccc1C2=O
InChI=1S/C14H13F3N2O3S/c15-14(16,17)8-18-11(20)7-23-6-5-19-12(21)9-3-1-2-4-10(9)13(19)22/h1-4H,5-8H2,(H,18,20)
ZLDDZMIJNBMWNN-UHFFFAOYSA-N
CSID:6525099, http://www.chemspider.com/Chemical-Structure.6525099.html (accessed 00:10, Aug 6, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.18 (Adapted Stein & Brown method) Melting Pt (deg C): 236.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.09E-012 (Modified Grain method) Subcooled liquid VP: 1.36E-009 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): 101.9 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72.529 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.171E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -13.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.453 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2724 Biowin2 (Non-Linear Model) : 0.0075 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8667 (months ) Biowin4 (Primary Survey Model) : 3.2791 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0911 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0096 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): 1.81E-007 Pa (1.36E-009 mm Hg) Log Koa (Koawin est ): 15.453 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.5 Octanol/air (Koa) model: 697 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.8559 E-12 cm3/molecule-sec Half-Life = 0.489 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.873 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 799.7 Log Koc: 2.903 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 = 0.928 (BCF = 8.48) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 1.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.816E+011 hours (4.09E+010 days) Half-Life from Model Lake : 1.071E+013 hours (4.462E+011 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 7.78e-006 11.7 1000 Water 20.9 1.44e+003 1000 Soil 79 2.88e+003 1000 Sediment 0.0949 1.3e+004 0 Persistence Time: 2e+003 hr
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