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- Double-bond stereo
(9Z)-9-(4-Hydroxybenzylidene)-4-methyl-2H-furo[2,3-h]chromene-2,8(9H)-dione
Cc1cc(=O)oc2c1ccc3c2/C(=C/c4ccc(cc4)O)/C(=O)O3
InChI=1S/C19H12O5/c1-10-8-16(21)24-18-13(10)6-7-15-17(18)14(19(22)23-15)9-11-2-4-12(20)5-3-11/h2-9,20H,1H3/b14-9-
PDEZNVDLRCZOMJ-ZROIWOOFSA-N
CSID:598103, http://www.chemspider.com/Chemical-Structure.598103.html (accessed 11:37, May 10, 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.93 (Adapted Stein & Brown method) Melting Pt (deg C): 227.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-012 (Modified Grain method) Subcooled liquid VP: 4.4E-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): 1724 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 149.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.94E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.114E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -9.437 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.977 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0592 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8281 (weeks ) Biowin4 (Primary Survey Model) : 3.8832 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5690 Biowin6 (MITI Non-Linear Model): 0.3260 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5051 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.87E-008 Pa (4.4E-010 mm Hg) Log Koa (Koawin est ): 10.977 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 51.1 Octanol/air (Koa) model: 0.0233 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.651 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 278.3931 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.663 Min Ozone Reaction: OVERALL Ozone Rate Constant = 8.174999 E-17 cm3/molecule-sec Half-Life = 0.140 Days (at 7E11 mol/cm3) Half-Life = 3.364 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 : 8251 Log Koc: 3.917 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 = 0.484 (BCF = 3.048) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 8.94E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.172E+008 hours (4.884E+006 days) Half-Life from Model Lake : 1.279E+009 hours (5.328E+007 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.0725 0.724 1000 Water 35.8 360 1000 Soil 64.1 720 1000 Sediment 0.0869 3.24e+003 0 Persistence Time: 423 hr
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