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- Double-bond stereo
(7E)-7-(2-Furylmethylene)-2H-naphtho[1,8-bc]furan-2,6(7H)-dione
O=C\3c2c1C(/OC(=O)c1ccc2)=C\C/3=C/c4occc4
InChI=1S/C16H8O4/c17-15-9(7-10-3-2-6-19-10)8-13-14-11(15)4-1-5-12(14)16(18)20-13/h1-8H/b9-7+
IJWMDDKFFLYIAG-VQHVLOKHSA-N
CSID:8598327, http://www.chemspider.com/Chemical-Structure.8598327.html (accessed 05:43, Apr 26, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.51 (Adapted Stein & Brown method) Melting Pt (deg C): 169.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.78E-008 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 386.2 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.905 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.403E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -7.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8028 Biowin2 (Non-Linear Model) : 0.9470 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7330 (weeks-months) Biowin4 (Primary Survey Model) : 3.6732 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4492 Biowin6 (MITI Non-Linear Model): 0.2602 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1036 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): 0.000159 Pa (1.19E-006 mm Hg) Log Koa (Koawin est ): 9.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0189 Octanol/air (Koa) model: 0.000594 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.406 Mackay model : 0.602 Octanol/air (Koa) model: 0.0454 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.5997 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.983 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 116.639999 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.148 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1755 Log Koc: 3.244 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 = -0.000 (BCF = 0.9991) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 1.01E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.423E+005 hours (3.926E+004 days) Half-Life from Model Lake : 1.028E+007 hours (4.283E+005 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 0.00729 0.211 1000 Water 27.4 900 1000 Soil 72.5 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 995 hr
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