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- Double-bond stereo
(2Z)-5-Chloro-2-(3-phenoxybenzylidene)-1-benzofuran-3(2H)-one
c1ccc(cc1)Oc2cccc(c2)/C=C\3/C(=O)c4cc(ccc4O3)Cl
InChI=1S/C21H13ClO3/c22-15-9-10-19-18(13-15)21(23)20(25-19)12-14-5-4-8-17(11-14)24-16-6-2-1-3-7-16/h1-13H/b20-12-
VGRWACRLEHOCLE-NDENLUEZSA-N
CSID:11915809, http://www.chemspider.com/Chemical-Structure.11915809.html (accessed 19:42, 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) = 6.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.71 (Adapted Stein & Brown method) Melting Pt (deg C): 200.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-009 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 0.0314 log Kow used: 6.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0082619 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.426E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.21 (KowWin est) Log Kaw used: -6.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7978 Biowin2 (Non-Linear Model) : 0.8680 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1051 (months ) Biowin4 (Primary Survey Model) : 3.3161 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2937 Biowin6 (MITI Non-Linear Model): 0.0566 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6026 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): 1.59E-005 Pa (1.19E-007 mm Hg) Log Koa (Koawin est ): 12.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.189 Octanol/air (Koa) model: 2.35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.872 Mackay model : 0.938 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.6848 E-12 cm3/molecule-sec Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.810 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.905 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.71E+004 Log Koc: 4.569 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 = 3.241 (BCF = 1741) log Kow used: 6.21 (estimated) Volatilization from Water: Henry LC: 4.14E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.641E+005 hours (1.1E+004 days) Half-Life from Model Lake : 2.881E+006 hours (1.201E+005 days) Removal In Wastewater Treatment: Total removal: 92.87 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.10 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 0.0162 1.79 1000 Water 2.35 1.44e+003 1000 Soil 37.3 2.88e+003 1000 Sediment 60.3 1.3e+004 0 Persistence Time: 4.28e+003 hr
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