N-(4-Bromophenyl)-2-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
O=C(Nc1ccc(Br)cc1)CSc2nnc(o2)c3ccc(Cl)cc3 CopyCopied
InChI=1S/C16H11BrClN3O2S/c17-11-3-7-13(8-4-11)19-14(22)9-24-16-21-20-15(23-16)10-1-5-12(18)6-2-10/h1-8H,9H2,(H,19,22) CopyCopied
YCKMFXNOSNDUQJ-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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.06 (Adapted Stein & Brown method) Melting Pt (deg C): 253.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.86E-013 (Modified Grain method) Subcooled liquid VP: 1.51E-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): 1.98 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4423 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.372E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -14.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.737 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4627 Biowin2 (Non-Linear Model) : 0.0176 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8638 (months ) Biowin4 (Primary Survey Model) : 3.1216 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1366 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8715 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): 2.01E-008 Pa (1.51E-010 mm Hg) Log Koa (Koawin est ): 17.737 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 149 Octanol/air (Koa) model: 1.34E+005 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 = 14.0117 E-12 cm3/molecule-sec Half-Life = 0.763 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.160 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 : 1.725E+004 Log Koc: 4.237 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 = 2.037 (BCF = 108.9) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 1.59E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.589E+012 hours (3.162E+011 days) Half-Life from Model Lake : 8.278E+013 hours (3.449E+012 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 7.74e-006 18.3 1000 Water 9.11 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.89 1.3e+004 0 Persistence Time: 2.84e+003 hr
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