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- Double-bond stereo
(2Z)-2-(3-Fluorobenzylidene)-6-[(2-methyl-2-propen-1-yl)oxy]-1-benzofuran-3(2H)-one
CC(=C)COc1ccc2c(c1)O/C(=C\c3cccc(c3)F)/C2=O
InChI=1S/C19H15FO3/c1-12(2)11-22-15-6-7-16-17(10-15)23-18(19(16)21)9-13-4-3-5-14(20)8-13/h3-10H,1,11H2,2H3/b18-9-
PMFNPRASYVLYCN-NVMNQCDNSA-N
CSID:1519815, http://www.chemspider.com/Chemical-Structure.1519815.html (accessed 17:37, Jul 6, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.57 (Adapted Stein & Brown method) Melting Pt (deg C): 152.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-007 (Modified Grain method) Subcooled liquid VP: 4.34E-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): 0.4007 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.078417 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 : 3.63E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.222E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -5.829 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.009 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0605 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9677 (months ) Biowin4 (Primary Survey Model) : 3.5455 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4404 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1419 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): 0.000579 Pa (4.34E-006 mm Hg) Log Koa (Koawin est ): 11.009 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00518 Octanol/air (Koa) model: 0.0251 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.158 Mackay model : 0.293 Octanol/air (Koa) model: 0.667 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 287.6484 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.773 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.700000 E-17 cm3/molecule-sec Half-Life = 0.098 Days (at 7E11 mol/cm3) Half-Life = 2.351 Hrs Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8946 Log Koc: 3.952 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 = 2.451 (BCF = 282.2) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 3.63E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.841E+004 hours (1184 days) Half-Life from Model Lake : 3.101E+005 hours (1.292E+004 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.94 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 0.0118 0.647 1000 Water 7.5 1.44e+003 1000 Soil 58.8 2.88e+003 1000 Sediment 33.7 1.3e+004 0 Persistence Time: 2.47e+003 hr
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