Try beta.chemspider
Methyl 3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]alaninate
COc1ccc(cc1)C(=O)NC(C(=O)OC)(C(F)(F)F)Nc2ccc(cc2)OC(F)(F)F
InChI=1S/C19H16F6N2O5/c1-30-13-7-3-11(4-8-13)15(28)27-17(16(29)31-2,18(20,21)22)26-12-5-9-14(10-6-12)32-19(23,24)25/h3-10,26H,1-2H3,(H,27,28)
KSYAKGYIORDJJT-UHFFFAOYSA-N
CSID:4207800, http://www.chemspider.com/Chemical-Structure.4207800.html (accessed 00:56, Jul 7, 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) = 4.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.11 (Adapted Stein & Brown method) Melting Pt (deg C): 208.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.86E-010 (Modified Grain method) Subcooled liquid VP: 4.34E-008 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): 0.3268 log Kow used: 4.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.8192 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.125E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.16 (KowWin est) Log Kaw used: -10.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.473 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2848 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7654 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9529 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2664 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7385 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): 5.79E-006 Pa (4.34E-008 mm Hg) Log Koa (Koawin est ): 14.473 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.518 Octanol/air (Koa) model: 72.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.5495 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.230 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4753 Log Koc: 3.677 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 = 2.506 (BCF = 320.4) log Kow used: 4.16 (estimated) Volatilization from Water: Henry LC: 1.19E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.062E+009 hours (4.427E+007 days) Half-Life from Model Lake : 1.159E+010 hours (4.829E+008 days) Removal In Wastewater Treatment: Total removal: 37.86 percent Total biodegradation: 0.38 percent Total sludge adsorption: 37.48 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 5.72e-005 4.46 1000 Water 3.9 4.32e+003 1000 Soil 93.6 8.64e+003 1000 Sediment 2.54 3.89e+004 0 Persistence Time: 8.24e+003 hr
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