5-Hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one
CC(=CCc1c(c2c(c3c1OC(C=C3)(C)C)OCC(C2=O)c4ccc(cc4)O)O)C
InChI=1S/C25H26O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-12,19,26-27H,10,13H2,1-4H3
DHNRWHTWDGATCC-UHFFFAOYSA-N
CSID:2634938, http://www.chemspider.com/Chemical-Structure.2634938.html (accessed 12:21, Mar 29, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.00 (Adapted Stein & Brown method) Melting Pt (deg C): 242.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.02E-015 (Modified Grain method) Subcooled liquid VP: 1.84E-012 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): 3.102 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0372 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.383E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0114 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1905 (months ) Biowin4 (Primary Survey Model) : 3.1668 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0290 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2870 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): 2.45E-010 Pa (1.84E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E+004 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 536.7905 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.347 Min Ozone Reaction: OVERALL Ozone Rate Constant = 49.062500 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 33.635 Min 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 : 487.9 Log Koc: 2.688 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 = 2.487 (BCF = 306.6) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 1.38E-015 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 8.536E+011 hours (3.557E+010 days) Half-Life from Model Lake : 9.312E+012 hours (3.88E+011 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.00295 0.258 1000 Water 10.3 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 4.32 1.3e+004 0 Persistence Time: 2.27e+003 hr
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