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- Double-bond stereo
2-{(E)-[2-(2-Furyl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}phenyl 2-furoate
c1ccc(c(c1)/C=C/2\C(=O)OC(=N2)c3ccco3)OC(=O)c4ccco4
InChI=1S/C19H11NO6/c21-18-13(20-17(26-18)15-7-3-9-23-15)11-12-5-1-2-6-14(12)25-19(22)16-8-4-10-24-16/h1-11H/b13-11+
WIKWQPFTPXVHCJ-ACCUITESSA-N
CSID:1703591, http://www.chemspider.com/Chemical-Structure.1703591.html (accessed 07:24, May 13, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.18 (Adapted Stein & Brown method) Melting Pt (deg C): 210.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.64E-010 (Modified Grain method) Subcooled liquid VP: 3.43E-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): 16.14 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1841 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.23E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.037E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -7.529 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.559 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9296 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7077 (weeks-months) Biowin4 (Primary Survey Model) : 3.8017 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4488 Biowin6 (MITI Non-Linear Model): 0.1922 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1520 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): 4.57E-006 Pa (3.43E-008 mm Hg) Log Koa (Koawin est ): 10.559 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.656 Octanol/air (Koa) model: 0.00889 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.981 Octanol/air (Koa) model: 0.416 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.2858 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.877 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): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.758E+004 Log Koc: 4.760 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 = 1.634 (BCF = 43.03) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 7.23E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.513E+006 hours (6.306E+004 days) Half-Life from Model Lake : 1.651E+007 hours (6.879E+005 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 0.0488 1.55 1000 Water 17.3 900 1000 Soil 82.2 1.8e+003 1000 Sediment 0.422 8.1e+003 0 Persistence Time: 1.18e+003 hr
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