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4-[3-(5-Bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine
COc1ccc(cc1c2nc(on2)c3ccncc3)Br
InChI=1S/C14H10BrN3O2/c1-19-12-3-2-10(15)8-11(12)13-17-14(20-18-13)9-4-6-16-7-5-9/h2-8H,1H3
RVXINXXVYCGNAB-UHFFFAOYSA-N
CSID:1488706, http://www.chemspider.com/Chemical-Structure.1488706.html (accessed 04:37, May 11, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.49 (Adapted Stein & Brown method) Melting Pt (deg C): 181.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-008 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 20.38 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 684.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.27E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.326E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -9.758 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4564 Biowin2 (Non-Linear Model) : 0.0587 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0569 (months ) Biowin4 (Primary Survey Model) : 3.2734 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1104 Biowin6 (MITI Non-Linear Model): 0.0211 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9076 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): 0.000168 Pa (1.26E-006 mm Hg) Log Koa (Koawin est ): 12.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0179 Octanol/air (Koa) model: 1.51 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.392 Mackay model : 0.588 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.8755 E-12 cm3/molecule-sec Half-Life = 1.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.997 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.49 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.633E+004 Log Koc: 4.213 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.635 (BCF = 43.17) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 4.27E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.499E+008 hours (1.041E+007 days) Half-Life from Model Lake : 2.726E+009 hours (1.136E+008 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 4.03e-005 26 1000 Water 10.6 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.284 1.3e+004 0 Persistence Time: 2.69e+003 hr
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