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- Double-bond stereo
(4Z)-2-(4-Fluorophenyl)-4-[(5-methyl-2-furyl)methylene]-1,3-oxazol-5(4H)-one
Cc1ccc(o1)/C=C\2/C(=O)OC(=N2)c3ccc(cc3)F
InChI=1S/C15H10FNO3/c1-9-2-7-12(19-9)8-13-15(18)20-14(17-13)10-3-5-11(16)6-4-10/h2-8H,1H3/b13-8-
USAACYMGBKGNSI-JYRVWZFOSA-N
CSID:705324, http://www.chemspider.com/Chemical-Structure.705324.html (accessed 06:14, Apr 30, 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) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.33 (Adapted Stein & Brown method) Melting Pt (deg C): 148.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.87E-007 (Modified Grain method) Subcooled liquid VP: 6.9E-006 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): 15.01 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0964 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.92E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.202E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -4.795 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.395 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0373 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2582 (weeks-months) Biowin4 (Primary Survey Model) : 3.6303 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3632 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0099 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): 0.00092 Pa (6.9E-006 mm Hg) Log Koa (Koawin est ): 8.395 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00326 Octanol/air (Koa) model: 6.1E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.105 Mackay model : 0.207 Octanol/air (Koa) model: 0.00485 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.7170 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.063 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.156 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.67E+004 Log Koc: 4.427 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 = 2.076 (BCF = 119) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 3.92E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2462 hours (102.6 days) Half-Life from Model Lake : 2.699E+004 hours (1125 days) Removal In Wastewater Treatment: Total removal: 15.53 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.31 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.078 1.83 1000 Water 17.7 900 1000 Soil 80.6 1.8e+003 1000 Sediment 1.63 8.1e+003 0 Persistence Time: 1.08e+003 hr
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