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Methyl 4-({1-[3,5-bis(trifluoromethyl)phenyl]-2-(1H-imidazol-1-yl)ethoxy}methyl)benzoate
COC(=O)c1ccc(cc1)COC(Cn2ccnc2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
InChI=1S/C22H18F6N2O3/c1-32-20(31)15-4-2-14(3-5-15)12-33-19(11-30-7-6-29-13-30)16-8-17(21(23,24)25)10-18(9-16)22(26,27)28/h2-10,13,19H,11-12H2,1H3
HBEZYFQGKPEIOU-UHFFFAOYSA-N
CSID:8894554, http://www.chemspider.com/Chemical-Structure.8894554.html (accessed 15:36, May 23, 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) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.73 (Adapted Stein & Brown method) Melting Pt (deg C): 206.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.62E-010 (Modified Grain method) Subcooled liquid VP: 5.6E-008 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): 0.02455 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0082827 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.95E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.676E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -6.792 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.222 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6914 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2609 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8366 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1772 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2314 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): 7.47E-006 Pa (5.6E-008 mm Hg) Log Koa (Koawin est ): 12.222 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.402 Octanol/air (Koa) model: 0.409 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.936 Mackay model : 0.97 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.2822 E-12 cm3/molecule-sec Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.165 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.042E+005 Log Koc: 5.310 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.622E-002 L/mol-sec Kb Half-Life at pH 8: 173.573 days Kb Half-Life at pH 7: 4.752 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.485 (BCF = 3053) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 3.95E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.222E+005 hours (1.342E+004 days) Half-Life from Model Lake : 3.515E+006 hours (1.464E+005 days) Removal In Wastewater Treatment: Total removal: 87.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.59 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 0.0188 4.33 1000 Water 2.71 4.32e+003 1000 Soil 64.7 8.64e+003 1000 Sediment 32.5 3.89e+004 0 Persistence Time: 7.84e+003 hr
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