Try beta.chemspider
5-[(2,4-Dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxy-N-[4-(trifluoromethyl)benzyl]benzamide
COc1ccc(cc1C(=O)NCc2ccc(cc2)C(F)(F)F)CC3C(=O)NC(=O)S3
InChI=1S/C20H17F3N2O4S/c1-29-15-7-4-12(9-16-18(27)25-19(28)30-16)8-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28)
NFFXEUUOMTXWCX-UHFFFAOYSA-N
CSID:133248, http://www.chemspider.com/Chemical-Structure.133248.html (accessed 16:38, Apr 25, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 709.11 (Adapted Stein & Brown method) Melting Pt (deg C): 310.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6E-017 (Modified Grain method) Subcooled liquid VP: 9.52E-014 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): 1.015 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.32414 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.30E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.410E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -12.664 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4151 Biowin2 (Non-Linear Model) : 0.0333 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5302 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1548 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2592 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3910 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): 1.27E-011 Pa (9.52E-014 mm Hg) Log Koa (Koawin est ): 16.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.36E+005 Octanol/air (Koa) model: 6.98E+003 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 = 37.8540 E-12 cm3/molecule-sec Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.391 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 : 2.256E+004 Log Koc: 4.353 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 = 2.221 (BCF = 166.4) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 5.3E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.313E+011 hours (9.638E+009 days) Half-Life from Model Lake : 2.523E+012 hours (1.051E+011 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.0377 6.78 1000 Water 5.73 4.32e+003 1000 Soil 92.8 8.64e+003 1000 Sediment 1.4 3.89e+004 0 Persistence Time: 5.44e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight