2-{[5-(3-Chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
O=C(Nc1nnc(s1)C)CSc2nnc(o2)c3cccc(Cl)c3 CopyCopied
InChI=1S/C13H10ClN5O2S2/c1-7-16-18-12(23-7)15-10(20)6-22-13-19-17-11(21-13)8-3-2-4-9(14)5-8/h2-5H,6H2,1H3,(H,15,18,20) CopyCopied
QATAPTMATDWULL-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.55 (Adapted Stein & Brown method) Melting Pt (deg C): 252.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.84E-013 (Modified Grain method) Subcooled liquid VP: 1.75E-010 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): 331.9 log Kow used: 1.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 492.49 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.516E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.36 (KowWin est) Log Kaw used: -17.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6548 Biowin2 (Non-Linear Model) : 0.2766 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0507 (months ) Biowin4 (Primary Survey Model) : 3.2886 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1256 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8616 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): 2.33E-008 Pa (1.75E-010 mm Hg) Log Koa (Koawin est ): 18.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 129 Octanol/air (Koa) model: 1.08E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.6828 E-12 cm3/molecule-sec Half-Life = 0.843 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.120 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1014 Log Koc: 3.006 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 = 0.348 (BCF = 2.231) log Kow used: 1.36 (estimated) Volatilization from Water: Henry LC: 1.27E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.842E+015 hours (3.684E+014 days) Half-Life from Model Lake : 9.645E+016 hours (4.019E+015 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 1.06e-008 20.2 1000 Water 37.5 1.44e+003 1000 Soil 62.4 2.88e+003 1000 Sediment 0.0898 1.3e+004 0 Persistence Time: 1.42e+003 hr
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