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- Double-bond stereo
(3Z)-3-[(7-Hydroxy-1-naphthyl)methylene]-2H-chromene-2,4(3H)-dione
c1ccc2c(c1)C(=O)/C(=C/c3cccc4c3cc(cc4)O)/C(=O)O2
InChI=1S/C20H12O4/c21-14-9-8-12-4-3-5-13(16(12)11-14)10-17-19(22)15-6-1-2-7-18(15)24-20(17)23/h1-11,21H/b17-10-
PIZOQVFXAFVKNL-YVLHZVERSA-N
CSID:4498748, http://www.chemspider.com/Chemical-Structure.4498748.html (accessed 08:03, May 12, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.39 (Adapted Stein & Brown method) Melting Pt (deg C): 227.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-012 (Modified Grain method) Subcooled liquid VP: 4.55E-010 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): 5.703 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6453 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.92E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.219E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -12.616 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.086 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8938 Biowin2 (Non-Linear Model) : 0.9549 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6743 (weeks-months) Biowin4 (Primary Survey Model) : 3.6378 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3852 Biowin6 (MITI Non-Linear Model): 0.1669 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3311 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): 6.07E-008 Pa (4.55E-010 mm Hg) Log Koa (Koawin est ): 17.086 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 49.5 Octanol/air (Koa) model: 2.99E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.2785 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.560 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.783E+004 Log Koc: 4.251 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 = 1.902 (BCF = 79.75) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 5.92E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.759E+011 hours (7.329E+009 days) Half-Life from Model Lake : 1.919E+012 hours (7.995E+010 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.000119 2.52 1000 Water 10.1 900 1000 Soil 82.8 1.8e+003 1000 Sediment 7.07 8.1e+003 0 Persistence Time: 1.98e+003 hr
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