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Methyl (4-{[5-({[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl}amino)-4-pyrimidinyl]oxy}phenyl)acetate
COC(=O)Cc1ccc(cc1)Oc2c(cncn2)NC(=O)Nc3ccc(cc3C(F)(F)F)Cl
InChI=1S/C21H16ClF3N4O4/c1-32-18(30)8-12-2-5-14(6-3-12)33-19-17(10-26-11-27-19)29-20(31)28-16-7-4-13(22)9-15(16)21(23,24)25/h2-7,9-11H,8H2,1H3,(H2,28,29,31)
SPVUNVYHCBERQT-UHFFFAOYSA-N
CSID:4276066, http://www.chemspider.com/Chemical-Structure.4276066.html (accessed 14:11, Apr 30, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.65 (Adapted Stein & Brown method) Melting Pt (deg C): 244.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-012 (Modified Grain method) Subcooled liquid VP: 4.81E-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): 0.5114 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016913 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 : 2.03E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.474E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -14.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.911 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1766 Biowin2 (Non-Linear Model) : 0.0100 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4243 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9518 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1024 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2766 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): 6.41E-008 Pa (4.81E-010 mm Hg) Log Koa (Koawin est ): 17.911 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 46.8 Octanol/air (Koa) model: 2E+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 = 13.1170 E-12 cm3/molecule-sec Half-Life = 0.815 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.785 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 : 2.134E+004 Log Koc: 4.329 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec Kb Half-Life at pH 8: 37.401 days Kb Half-Life at pH 7: 1.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.247 (BCF = 176.7) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 2.03E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.324E+012 hours (2.635E+011 days) Half-Life from Model Lake : 6.899E+013 hours (2.875E+012 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 1.05e-006 19.6 1000 Water 4.24 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.15 3.89e+004 0 Persistence Time: 7.96e+003 hr
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