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- 1 of 1 defined stereocentres
Butyl (2R)-2-(4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}phenoxy)propanoate
CCCCOC(=O)[C@@H](C)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F
InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m1/s1
VAIZTNZGPYBOGF-CYBMUJFWSA-N
CSID:2298297, http://www.chemspider.com/Chemical-Structure.2298297.html (accessed 15:03, Apr 26, 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) = 5.34 Log Kow (Exper. database match) = 4.50 Exper. Ref: Tomlin,C (1994) Log Kow (Exper. database match) = 4.50 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.01 (Adapted Stein & Brown method) Melting Pt (deg C): 149.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.64E-006 (Modified Grain method) MP (exp database): 5 deg C BP (exp database): 154 @ 0.02 mm Hg deg C VP (exp database): 2.48E-07 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.5568 log Kow used: 4.50 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) @ pH 6.5 Water Sol (Exper. database match) = 2 mg/L (20 deg C) Exper. Ref: USDA PESTICIDE PROP DATABASE Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0753 mg/L Wat Sol (Exper. database match) = 1.00 Exper. Ref: TOMLIN,C (1994) @ pH 6.5 Wat Sol (Exper. database match) = 2.00 Exper. Ref: USDA PESTICIDE PROP DATABASE ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.79E-008 atm-m3/mole Group Method: Incomplete Exper Database: 2.08E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.016E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (exp database) Log Kaw used: -4.595 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4365 Biowin2 (Non-Linear Model) : 0.6631 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9472 (months ) Biowin4 (Primary Survey Model) : 3.6538 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4804 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7723 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): 3.31E-005 Pa (2.48E-007 mm Hg) Log Koa (Koawin est ): 9.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0907 Octanol/air (Koa) model: 0.000305 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.766 Mackay model : 0.879 Octanol/air (Koa) model: 0.0239 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.0948 E-12 cm3/molecule-sec Half-Life = 0.355 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.265 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.753E+004 Log Koc: 4.829 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.015E-001 L/mol-sec Kb Half-Life at pH 8: 79.028 days Kb Half-Life at pH 7: 2.164 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.765 (BCF = 582.1) log Kow used: 4.50 (expkow database) Volatilization from Water: Henry LC: 2.08E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 5513 hours (229.7 days) Half-Life from Model Lake : 6.031E+004 hours (2513 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 0.162 8.53 1000 Water 11.1 1.44e+003 1000 Soil 77.8 2.88e+003 1000 Sediment 11 1.3e+004 0 Persistence Time: 1.97e+003 hr
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