Try beta.chemspider
Methyl N-(1,3-benzothiazol-2-ylcarbamoyl)-3,3,3-trifluoro-2-phenoxyalaninate
COC(=O)C(C(F)(F)F)(NC(=O)Nc1nc2ccccc2s1)Oc3ccccc3
InChI=1S/C18H14F3N3O4S/c1-27-14(25)17(18(19,20)21,28-11-7-3-2-4-8-11)24-15(26)23-16-22-12-9-5-6-10-13(12)29-16/h2-10H,1H3,(H2,22,23,24,26)
LAQMMBVEQNCROF-UHFFFAOYSA-N
CSID:2930502, http://www.chemspider.com/Chemical-Structure.2930502.html (accessed 04:02, May 12, 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) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.41 (Adapted Stein & Brown method) Melting Pt (deg C): 224.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.53E-011 (Modified Grain method) Subcooled liquid VP: 6.21E-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): 0.04904 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42787 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.32E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.170E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -12.419 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.849 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2749 Biowin2 (Non-Linear Model) : 0.0913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6381 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1171 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1797 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1315 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): 8.28E-007 Pa (6.21E-009 mm Hg) Log Koa (Koawin est ): 17.849 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.62 Octanol/air (Koa) model: 1.73E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 174.8649 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.734 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.612E+004 Log Koc: 4.935 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 = 3.481 (BCF = 3029) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 9.32E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.296E+011 hours (5.399E+009 days) Half-Life from Model Lake : 1.413E+012 hours (5.889E+010 days) Removal In Wastewater Treatment: Total removal: 87.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.59 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 2.49e-006 1.47 1000 Water 2.1 4.32e+003 1000 Soil 72.6 8.64e+003 1000 Sediment 25.3 3.89e+004 0 Persistence Time: 1.08e+004 hr
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