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4-[(4-bromo-2-thienyl)methylidene]-2-phenyl-4,5-dihydro-1,3-oxazol-5-one
ZINC04693184
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.97 (Adapted Stein & Brown method) Melting Pt (deg C): 187.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.25E-009 (Modified Grain method) Subcooled liquid VP: 4.65E-007 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): 2.006 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.57119 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.60E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.028E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -5.569 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7804 Biowin2 (Non-Linear Model) : 0.9216 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4869 (weeks-months) Biowin4 (Primary Survey Model) : 3.4459 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2922 Biowin6 (MITI Non-Linear Model): 0.0908 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4846 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): 6.2E-005 Pa (4.65E-007 mm Hg) Log Koa (Koawin est ): 9.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0484 Octanol/air (Koa) model: 0.00144 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.636 Mackay model : 0.795 Octanol/air (Koa) model: 0.103 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.1849 E-12 cm3/molecule-sec Half-Life = 0.379 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.554 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.649E+004 Log Koc: 4.217 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 = 2.532 (BCF = 340.5) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 6.6E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.622E+004 hours (675.8 days) Half-Life from Model Lake : 1.771E+005 hours (7379 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 0.153 5.37 1000 Water 14.8 900 1000 Soil 79.4 1.8e+003 1000 Sediment 5.58 8.1e+003 0 Persistence Time: 1.27e+003 hr