- 1 of 1 defined stereocentres
Butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate
CCCCOC(=O)[C@@H](C)Oc1ccc(cc1)Oc2ccc(cc2F)C#N
InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3/t14-/m1/s1
TYIYMOAHACZAMQ-CQSZACIVSA-N
CSID:156724, http://www.chemspider.com/Chemical-Structure.156724.html (accessed 13:25, Mar 29, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.27 (Adapted Stein & Brown method) Melting Pt (deg C): 168.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.34E-007 (Modified Grain method) MP (exp database): 50 deg C VP (exp database): 9.00E-09 mm Hg at 20 deg C Subcooled liquid VP: 1.59E-008 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.4628 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.7 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997); pH 7 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.075612 mg/L Wat Sol (Exper. database match) = 0.70 Exper. Ref: TOMLIN,C (1997); pH 7 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-009 atm-m3/mole Group Method: Incomplete Exper Database: 6.05E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.426E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -6.607 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.077 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6208 Biowin2 (Non-Linear Model) : 0.9217 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2424 (months ) Biowin4 (Primary Survey Model) : 3.9326 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6281 Biowin6 (MITI Non-Linear Model): 0.0123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1312 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): 2.12E-006 Pa (1.59E-008 mm Hg) Log Koa (Koawin est ): 11.077 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42 Octanol/air (Koa) model: 0.0293 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 0.701 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.6839 E-12 cm3/molecule-sec Half-Life = 0.472 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.658 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9280 Log Koc: 3.968 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 = 2.742 (BCF = 551.5) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 6.05E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.829E+005 hours (7623 days) Half-Life from Model Lake : 1.996E+006 hours (8.316E+004 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.0254 11.3 1000 Water 8.16 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 7.51 1.3e+004 0 Persistence Time: 2.88e+003 hr
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