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5-Hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-2H,6H-pyrano[3,2-g]chromen-6-one
O=C2/C(c1ccc(O)cc1)=C\Oc4c2c(O)c3\C=C/C(Oc3c4)(C)CO
InChI=1S/C20H16O6/c1-20(10-21)7-6-13-15(26-20)8-16-17(18(13)23)19(24)14(9-25-16)11-2-4-12(22)5-3-11/h2-9,21-23H,10H2,1H3
OVLQTBOVUNAVGU-UHFFFAOYSA-N
CSID:8935753, http://www.chemspider.com/Chemical-Structure.8935753.html (accessed 10:11, May 14, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.16 (Adapted Stein & Brown method) Melting Pt (deg C): 233.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.68E-014 (Modified Grain method) Subcooled liquid VP: 8.17E-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): 72.33 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 348.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.01E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.000E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -16.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.209 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0569 Biowin2 (Non-Linear Model) : 0.9631 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3424 (weeks-months) Biowin4 (Primary Survey Model) : 3.5268 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6388 Biowin6 (MITI Non-Linear Model): 0.3425 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0089 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): 1.09E-009 Pa (8.17E-012 mm Hg) Log Koa (Koawin est ): 20.209 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75E+003 Octanol/air (Koa) model: 3.97E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 299.1525 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.743 Min Ozone Reaction: OVERALL Ozone Rate Constant = 12.600000 E-17 cm3/molecule-sec Half-Life = 0.091 Days (at 7E11 mol/cm3) Half-Life = 2.183 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 : 1485 Log Koc: 3.172 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 = 0.523 (BCF = 3.331) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 5.01E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.194E+015 hours (9.14E+013 days) Half-Life from Model Lake : 2.393E+016 hours (9.971E+014 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 6.22e-007 0.616 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.879 8.1e+003 0 Persistence Time: 1.84e+003 hr
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