Try beta.chemspider
2-(2,5-Dioxo-1-pyrrolidinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide
c1cc(cc(c1)NC(=O)c2ccc3c(c2)sc(n3)N4C(=O)CCC4=O)C(F)(F)F
InChI=1S/C19H12F3N3O3S/c20-19(21,22)11-2-1-3-12(9-11)23-17(28)10-4-5-13-14(8-10)29-18(24-13)25-15(26)6-7-16(25)27/h1-5,8-9H,6-7H2,(H,23,28)
YEYDYIJRNDRBMD-UHFFFAOYSA-N
CSID:1113954, http://www.chemspider.com/Chemical-Structure.1113954.html (accessed 15:21, Apr 26, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.05 (Adapted Stein & Brown method) Melting Pt (deg C): 288.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-015 (Modified Grain method) Subcooled liquid VP: 1.61E-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): 10.31 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.066068 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.022E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -15.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.888 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2376 Biowin2 (Non-Linear Model) : 0.0027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7052 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1737 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2598 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6398 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): 2.15E-010 Pa (1.61E-012 mm Hg) Log Koa (Koawin est ): 17.888 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E+004 Octanol/air (Koa) model: 1.9E+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 = 13.2954 E-12 cm3/molecule-sec Half-Life = 0.804 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.654 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 : 2.083E+004 Log Koc: 4.319 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 = 1.421 (BCF = 26.35) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 1.78E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.736E+013 hours (2.807E+012 days) Half-Life from Model Lake : 7.348E+014 hours (3.062E+013 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 4.98e-005 19.3 1000 Water 8.95 4.32e+003 1000 Soil 90.9 8.64e+003 1000 Sediment 0.138 3.89e+004 0 Persistence Time: 5.66e+003 hr
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