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N-Phenyl-2-{[5-(2-thienyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
c1ccc(cc1)NC(=O)CSc2nnc(o2)c3cccs3
InChI=1S/C14H11N3O2S2/c18-12(15-10-5-2-1-3-6-10)9-21-14-17-16-13(19-14)11-7-4-8-20-11/h1-8H,9H2,(H,15,18)
UZTRSVNSJFGMSX-UHFFFAOYSA-N
CSID:1928194, http://www.chemspider.com/Chemical-Structure.1928194.html (accessed 13:59, Apr 24, 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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.38 (Adapted Stein & Brown method) Melting Pt (deg C): 233.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-011 (Modified Grain method) Subcooled liquid VP: 2.03E-009 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): 260.3 log Kow used: 1.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 132.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.861E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -13.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.763 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9347 Biowin2 (Non-Linear Model) : 0.9522 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4656 (weeks-months) Biowin4 (Primary Survey Model) : 3.6002 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0097 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2511 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): 2.71E-007 Pa (2.03E-009 mm Hg) Log Koa (Koawin est ): 15.763 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.1 Octanol/air (Koa) model: 1.42E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.4363 E-12 cm3/molecule-sec Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.339 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3565 Log Koc: 3.552 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 = 0.717 (BCF = 5.211) log Kow used: 1.84 (estimated) Volatilization from Water: Henry LC: 2.92E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.572E+012 hours (1.488E+011 days) Half-Life from Model Lake : 3.897E+013 hours (1.624E+012 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 2.01e-006 6.68 1000 Water 26.1 900 1000 Soil 73.8 1.8e+003 1000 Sediment 0.0849 8.1e+003 0 Persistence Time: 1.34e+003 hr
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