- 1 of 1 defined stereocentres
Methyl (2R)-2-(4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}phenoxy)propanoate
C[C@H](C(=O)OC)Oc1ccc(cc1)Oc2c(cc(cn2)C(F)(F)F)Cl
InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3/t9-/m1/s1
MFSWTRQUCLNFOM-SECBINFHSA-N
CSID:11677244, http://www.chemspider.com/Chemical-Structure.11677244.html (accessed 23:07, Sep 28, 2023)
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) = 3.67 Log Kow (Exper. database match) = 4.07 Exper. Ref: Tomlin,C (1997) Log Kow (Exper. database match) = 4.05 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.89 (Adapted Stein & Brown method) Melting Pt (deg C): 143.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.44E-006 (Modified Grain method) MP (exp database): 56 deg C VP (exp database): 6.00E-06 mm Hg at 25 deg C Subcooled liquid VP: 1.22E-005 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.503 log Kow used: 4.05 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 9.3 mg/L (25 deg C) Exper. Ref: SHIU,WY ET AL. (1990) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7489 mg/L Wat Sol (Exper. database match) = 9.30 Exper. Ref: SHIU,WY ET AL. (1990) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-008 atm-m3/mole Group Method: Incomplete Exper Database: 3.19E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.776E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (exp database) Log Kaw used: -4.885 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.935 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1493 Biowin2 (Non-Linear Model) : 0.0442 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4591 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2304 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3528 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7052 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): 0.00163 Pa (1.22E-005 mm Hg) Log Koa (Koawin est ): 8.935 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00184 Octanol/air (Koa) model: 0.000211 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0625 Mackay model : 0.129 Octanol/air (Koa) model: 0.0166 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.8932 E-12 cm3/molecule-sec Half-Life = 0.512 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.143 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.78E+004 Log Koc: 4.250 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.266E-001 L/mol-sec Kb Half-Life at pH 8: 63.341 days Kb Half-Life at pH 7: 1.734 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.419 (BCF = 262.1) log Kow used: 4.05 (expkow database) Volatilization from Water: Henry LC: 3.19E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3560 hours (148.3 days) Half-Life from Model Lake : 3.899E+004 hours (1625 days) Removal In Wastewater Treatment: Total removal: 32.41 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0915 12.3 1000 Water 6.07 4.32e+003 1000 Soil 90.9 8.64e+003 1000 Sediment 2.97 3.89e+004 0 Persistence Time: 4.87e+003 hr
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