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1-(4-Bromophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
c1ccc(cc1)c2nnc(o2)SCC(=O)c3ccc(cc3)Br
InChI=1S/C16H11BrN2O2S/c17-13-8-6-11(7-9-13)14(20)10-22-16-19-18-15(21-16)12-4-2-1-3-5-12/h1-9H,10H2
VACWVHDUPKPVBZ-UHFFFAOYSA-N
CSID:1221294, http://www.chemspider.com/Chemical-Structure.1221294.html (accessed 05:12, Jul 9, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.79 (Adapted Stein & Brown method) Melting Pt (deg C): 210.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.74E-010 (Modified Grain method) Subcooled liquid VP: 3.51E-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): 4.606 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.8636 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.40E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.009E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -10.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.337 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5935 Biowin2 (Non-Linear Model) : 0.0659 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2335 (months ) Biowin4 (Primary Survey Model) : 3.1355 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0037 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1705 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): 4.68E-006 Pa (3.51E-008 mm Hg) Log Koa (Koawin est ): 14.337 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.641 Octanol/air (Koa) model: 53.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.9702 E-12 cm3/molecule-sec Half-Life = 0.766 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.188 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.291E+004 Log Koc: 4.111 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 = 1.143 (BCF = 13.89) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 3.4E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.336E+009 hours (1.39E+008 days) Half-Life from Model Lake : 3.639E+010 hours (1.516E+009 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 5.93e-005 18.4 1000 Water 9.24 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.756 1.3e+004 0 Persistence Time: 2.82e+003 hr
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