2-Ethoxy-6-(4-methylphenyl)-3-[5-(4-pyridinyl)-1,2,4-oxadiazol-3-yl]pyridine
CCOc1c(ccc(n1)c2ccc(cc2)C)c3nc(on3)c4ccncc4
InChI=1S/C21H18N4O2/c1-3-26-21-17(8-9-18(23-21)15-6-4-14(2)5-7-15)19-24-20(27-25-19)16-10-12-22-13-11-16/h4-13H,3H2,1-2H3
PJOPNPHMUUZNKV-UHFFFAOYSA-N
CSID:931112, http://www.chemspider.com/Chemical-Structure.931112.html (accessed 20:37, Apr 19, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.66 (Adapted Stein & Brown method) Melting Pt (deg C): 226.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-011 (Modified Grain method) Subcooled liquid VP: 4.84E-009 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): 1.395 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.129E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -12.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4544 Biowin2 (Non-Linear Model) : 0.0737 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8458 (months ) Biowin4 (Primary Survey Model) : 3.3018 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0524 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9166 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): 6.45E-007 Pa (4.84E-009 mm Hg) Log Koa (Koawin est ): 16.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.65 Octanol/air (Koa) model: 6.76E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.1689 E-12 cm3/molecule-sec Half-Life = 0.530 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.364 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.138E+006 Log Koc: 6.056 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 = 2.543 (BCF = 349) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 1.44E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.697E+010 hours (3.207E+009 days) Half-Life from Model Lake : 8.397E+011 hours (3.499E+010 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 1.81e-005 12.7 1000 Water 8.2 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 4.09 1.3e+004 0 Persistence Time: 2.98e+003 hr
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