- 1 of 1 defined stereocentres
(2R)-2-(4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}phenoxy)propanoic acid
C[C@H](C(=O)O)Oc1ccc(cc1)Oc2c(cc(cn2)C(F)(F)F)Cl
InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1
GOCUAJYOYBLQRH-MRVPVSSYSA-N
CSID:395627, http://www.chemspider.com/Chemical-Structure.395627.html (accessed 20:10, Sep 22, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.95 (Adapted Stein & Brown method) Melting Pt (deg C): 175.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-007 (Modified Grain method) MP (exp database): 107.5 deg C Subcooled liquid VP: 2.56E-006 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): 16.92 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 43.4 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997); pH 2.6 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 71.078 mg/L Wat Sol (Exper. database match) = 43.40 Exper. Ref: TOMLIN,C (1997); pH 2.6 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.120E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -8.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0544 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7145 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4072 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2315 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7997 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): 0.000341 Pa (2.56E-006 mm Hg) Log Koa (Koawin est ): 12.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00879 Octanol/air (Koa) model: 0.385 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.241 Mackay model : 0.413 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.4026 E-12 cm3/molecule-sec Half-Life = 0.405 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.861 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.327 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3326 Log Koc: 3.522 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 3.74E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.977E+007 hours (1.241E+006 days) Half-Life from Model Lake : 3.248E+008 hours (1.353E+007 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 7.41e-005 9.72 1000 Water 5.13 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.399 3.89e+004 0 Persistence Time: 7.38e+003 hr
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