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- Double-bond stereo
(4E)-4-[(2-Fluorophenyl)(phenyl)methylene]-2-(2-methylphenyl)-1,3-oxazol-5(4H)-one
O=C3O\C(=N/C3=C(/c1c(F)cccc1)c2ccccc2)c4ccccc4C
InChI=1S/C23H16FNO2/c1-15-9-5-6-12-17(15)22-25-21(23(26)27-22)20(16-10-3-2-4-11-16)18-13-7-8-14-19(18)24/h2-14H,1H3/b21-20+
RTVRDCGAJMEWFW-QZQOTICOSA-N
CSID:4802770, http://www.chemspider.com/Chemical-Structure.4802770.html (accessed 05:25, Apr 29, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.46 (Adapted Stein & Brown method) Melting Pt (deg C): 210.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-010 (Modified Grain method) Subcooled liquid VP: 2.12E-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): 0.2038 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0084753 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.307E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -6.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1244 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0898 (months ) Biowin4 (Primary Survey Model) : 3.5109 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1583 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3862 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): 2.83E-006 Pa (2.12E-008 mm Hg) Log Koa (Koawin est ): 11.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06 Octanol/air (Koa) model: 0.0541 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.988 Octanol/air (Koa) model: 0.812 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.4720 E-12 cm3/molecule-sec Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.835 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.02E+006 Log Koc: 6.305 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 = 3.302 (BCF = 2002) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 1.76E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.289E+004 hours (2620 days) Half-Life from Model Lake : 6.862E+005 hours (2.859E+004 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 0.0175 0.956 1000 Water 7.4 1.44e+003 1000 Soil 57.9 2.88e+003 1000 Sediment 34.7 1.3e+004 0 Persistence Time: 2.48e+003 hr
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