Try beta.chemspider
Methyl 3,3,3-trifluoro-N-(4-methyl-1,3-benzothiazol-2-yl)-2-[(4-methylbenzoyl)amino]alaninate
Cc1ccc(cc1)C(=O)NC(C(=O)OC)(C(F)(F)F)Nc2nc3c(cccc3s2)C
InChI=1S/C20H18F3N3O3S/c1-11-7-9-13(10-8-11)16(27)25-19(17(28)29-3,20(21,22)23)26-18-24-15-12(2)5-4-6-14(15)30-18/h4-10H,1-3H3,(H,24,26)(H,25,27)
DTVMUTPAYGFGTR-UHFFFAOYSA-N
CSID:3476763, http://www.chemspider.com/Chemical-Structure.3476763.html (accessed 11:04, May 22, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.24 (Adapted Stein & Brown method) Melting Pt (deg C): 239.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-012 (Modified Grain method) Subcooled liquid VP: 8.93E-010 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): 0.08594 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5929 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.66E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.853E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -12.825 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0949 Biowin2 (Non-Linear Model) : 0.0102 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3088 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9777 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0160 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6631 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): 1.19E-007 Pa (8.93E-010 mm Hg) Log Koa (Koawin est ): 17.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.2 Octanol/air (Koa) model: 1.88E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.0999 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.602 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.224E+005 Log Koc: 5.347 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.186E-003 L/mol-sec Kb Half-Life at pH 8: 3.551 years Kb Half-Life at pH 7: 35.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.193 (BCF = 1561) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 3.66E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.346E+011 hours (1.394E+010 days) Half-Life from Model Lake : 3.65E+012 hours (1.521E+011 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 8.23e-006 3.2 1000 Water 2.8 4.32e+003 1000 Soil 81.7 8.64e+003 1000 Sediment 15.5 3.89e+004 0 Persistence Time: 9.63e+003 hr
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