Try beta.chemspider
(5-Methyl-1,3,4-oxadiazol-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]-2-furoate
O=C(OCc1nnc(o1)C)c3oc(c2cccc(c2)C(F)(F)F)cc3
InChI=1S/C16H11F3N2O4/c1-9-20-21-14(24-9)8-23-15(22)13-6-5-12(25-13)10-3-2-4-11(7-10)16(17,18)19/h2-7H,8H2,1H3
BTFGCJLBZIYATL-UHFFFAOYSA-N
CSID:6066051, http://www.chemspider.com/Chemical-Structure.6066051.html (accessed 13:46, May 6, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.20 (Adapted Stein & Brown method) Melting Pt (deg C): 179.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.7E-008 (Modified Grain method) Subcooled liquid VP: 1.52E-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): 21.15 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4094 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.109E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -7.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.221 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2883 Biowin2 (Non-Linear Model) : 0.0471 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9731 (months ) Biowin4 (Primary Survey Model) : 3.2255 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0951 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0562 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): 0.000203 Pa (1.52E-006 mm Hg) Log Koa (Koawin est ): 10.221 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0148 Octanol/air (Koa) model: 0.00408 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.348 Mackay model : 0.542 Octanol/air (Koa) model: 0.246 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.8874 E-12 cm3/molecule-sec Half-Life = 0.370 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.443 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.445 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.338E+004 Log Koc: 4.637 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.314E-001 L/mol-sec Kb Half-Life at pH 8: 24.209 days Kb Half-Life at pH 7: 242.093 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.512 (BCF = 32.49) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 1.09E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.008E+006 hours (4.201E+004 days) Half-Life from Model Lake : 1.1E+007 hours (4.583E+005 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 0.00928 8.89 1000 Water 11.6 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 0.215 1.3e+004 0 Persistence Time: 2.55e+003 hr
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