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- Double-bond stereo
4-{(E)-[2-(2,3-Dichlorophenyl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}phenyl acetate
CC(=O)Oc1ccc(cc1)/C=C/2\C(=O)OC(=N2)c3cccc(c3Cl)Cl
InChI=1S/C18H11Cl2NO4/c1-10(22)24-12-7-5-11(6-8-12)9-15-18(23)25-17(21-15)13-3-2-4-14(19)16(13)20/h2-9H,1H3/b15-9+
UVNGQOHTAISFSR-OQLLNIDSSA-N
CSID:4860650, http://www.chemspider.com/Chemical-Structure.4860650.html (accessed 22:45, Jun 15, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.32 (Adapted Stein & Brown method) Melting Pt (deg C): 213.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-010 (Modified Grain method) Subcooled liquid VP: 2.54E-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): 0.7908 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.070403 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.584E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -7.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5520 Biowin2 (Non-Linear Model) : 0.8575 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2350 (months ) Biowin4 (Primary Survey Model) : 3.4322 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3569 Biowin6 (MITI Non-Linear Model): 0.0478 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4459 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): 3.39E-006 Pa (2.54E-008 mm Hg) Log Koa (Koawin est ): 11.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.886 Octanol/air (Koa) model: 0.07 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 0.848 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.0641 E-12 cm3/molecule-sec Half-Life = 0.508 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.093 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): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.249E+004 Log Koc: 4.352 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 = 2.667 (BCF = 464.8) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 2.01E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.65E+005 hours (2.354E+004 days) Half-Life from Model Lake : 6.164E+006 hours (2.568E+005 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 0.0891 6.31 1000 Water 10.5 1.44e+003 1000 Soil 81.8 2.88e+003 1000 Sediment 7.62 1.3e+004 0 Persistence Time: 2.15e+003 hr
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