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Ethyl 2-methyl-2-{4-[5-(3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy}propanoate
CCOC(=O)C(C)(C)Oc1ccc(cc1)c2nc(on2)c3cccnc3
InChI=1S/C19H19N3O4/c1-4-24-18(23)19(2,3)25-15-9-7-13(8-10-15)16-21-17(26-22-16)14-6-5-11-20-12-14/h5-12H,4H2,1-3H3
KQUZJAMAMASQDO-UHFFFAOYSA-N
CSID:165905, http://www.chemspider.com/Chemical-Structure.165905.html (accessed 04:02, Apr 24, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.38 (Adapted Stein & Brown method) Melting Pt (deg C): 201.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-009 (Modified Grain method) Subcooled liquid VP: 1.14E-007 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): 14.82 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 282.89 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.23E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.957E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -10.762 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.812 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5469 Biowin2 (Non-Linear Model) : 0.7226 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0740 (months ) Biowin4 (Primary Survey Model) : 3.4718 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3503 Biowin6 (MITI Non-Linear Model): 0.0745 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5166 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): 1.52E-005 Pa (1.14E-007 mm Hg) Log Koa (Koawin est ): 13.812 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.197 Octanol/air (Koa) model: 15.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.877 Mackay model : 0.94 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.6189 E-12 cm3/molecule-sec Half-Life = 0.473 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.675 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.232E+004 Log Koc: 4.349 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec Kb Half-Life at pH 8: 3.759 years Kb Half-Life at pH 7: 37.592 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.645 (BCF = 44.16) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 4.23E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.602E+009 hours (1.084E+008 days) Half-Life from Model Lake : 2.838E+010 hours (1.183E+009 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 2.42e-005 11.3 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.296 1.3e+004 0 Persistence Time: 2.7e+003 hr
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