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- Double-bond stereo
(3Z)-3-(1-Naphthylmethylene)-2-benzofuran-1(3H)-one
c1ccc2c(c1)cccc2/C=C\3/c4ccccc4C(=O)O3
InChI=1S/C19H12O2/c20-19-17-11-4-3-10-16(17)18(21-19)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-12H/b18-12-
JRLHCXITJGWLCS-PDGQHHTCSA-N
CSID:592363, http://www.chemspider.com/Chemical-Structure.592363.html (accessed 21:53, Apr 23, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.15 (Adapted Stein & Brown method) Melting Pt (deg C): 174.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-008 (Modified Grain method) Subcooled liquid VP: 4.35E-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): 7.8 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18255 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.604E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -5.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.007 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7921 Biowin2 (Non-Linear Model) : 0.9616 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7376 (weeks-months) Biowin4 (Primary Survey Model) : 3.6838 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3424 Biowin6 (MITI Non-Linear Model): 0.1766 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1153 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): 5.8E-005 Pa (4.35E-007 mm Hg) Log Koa (Koawin est ): 9.007 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0517 Octanol/air (Koa) model: 0.000249 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.651 Mackay model : 0.805 Octanol/air (Koa) model: 0.0196 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.8785 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.179 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.728 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.387E+004 Log Koc: 4.805 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 = 2.326 (BCF = 212) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 2.05E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4715 hours (196.4 days) Half-Life from Model Lake : 5.157E+004 hours (2149 days) Removal In Wastewater Treatment: Total removal: 26.98 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0314 0.746 1000 Water 17 900 1000 Soil 79.5 1.8e+003 1000 Sediment 3.41 8.1e+003 0 Persistence Time: 1.1e+003 hr
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