2-[5-(1-Naphthylmethyl)-1,2,4-oxadiazol-3-yl]pyridine
c1ccc2c(c1)cccc2Cc3nc(no3)c4ccccn4
InChI=1S/C18H13N3O/c1-2-9-15-13(6-1)7-5-8-14(15)12-17-20-18(21-22-17)16-10-3-4-11-19-16/h1-11H,12H2
UJFQDANWZPHKTG-UHFFFAOYSA-N
CSID:4965919, http://www.chemspider.com/Chemical-Structure.4965919.html (accessed 09:31, Mar 29, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.55 (Adapted Stein & Brown method) Melting Pt (deg C): 188.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-008 (Modified Grain method) Subcooled liquid VP: 5.65E-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): 9.51 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.163 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.413E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -9.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.807 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5109 Biowin2 (Non-Linear Model) : 0.1060 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2752 (weeks-months) Biowin4 (Primary Survey Model) : 3.3459 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1414 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3056 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): 7.53E-005 Pa (5.65E-007 mm Hg) Log Koa (Koawin est ): 12.807 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0398 Octanol/air (Koa) model: 1.57 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.59 Mackay model : 0.761 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.2495 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.166 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.842E+005 Log Koc: 5.454 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 = 2.171 (BCF = 148.3) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 2.05E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.841E+007 hours (2.017E+006 days) Half-Life from Model Lake : 5.281E+008 hours (2.2E+007 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.000446 4.33 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.41 8.1e+003 0 Persistence Time: 1.86e+003 hr
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