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4-{5-[(1-Naphthylmethyl)sulfanyl]-1,3,4-oxadiazol-2-yl}pyridine
c1ccc2c(c1)cccc2CSc3nnc(o3)c4ccncc4
InChI=1S/C18H13N3OS/c1-2-7-16-13(4-1)5-3-6-15(16)12-23-18-21-20-17(22-18)14-8-10-19-11-9-14/h1-11H,12H2
QUIZQPCMYKLGMY-UHFFFAOYSA-N
CSID:813971, http://www.chemspider.com/Chemical-Structure.813971.html (accessed 06:04, May 21, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.16 (Adapted Stein & Brown method) Melting Pt (deg C): 215.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-010 (Modified Grain method) Subcooled liquid VP: 1.81E-008 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): 10.73 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.983 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.61E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.540E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -11.568 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.018 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4409 Biowin2 (Non-Linear Model) : 0.0405 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2792 (weeks-months) Biowin4 (Primary Survey Model) : 3.3682 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2368 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4201 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): 2.41E-006 Pa (1.81E-008 mm Hg) Log Koa (Koawin est ): 15.018 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24 Octanol/air (Koa) model: 256 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.6007 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.957 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.241E+005 Log Koc: 5.719 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 = 1.955 (BCF = 90.16) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 6.61E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.583E+010 hours (6.596E+008 days) Half-Life from Model Lake : 1.727E+011 hours (7.195E+009 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 3.47e-005 3.91 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.752 8.1e+003 0 Persistence Time: 1.84e+003 hr
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