5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6,8-dimethyl-4H-chromen-4-one
Cc1c(c2c(=O)cc(oc2c(c1OC)C)c3ccc(cc3)O)O
InChI=1S/C18H16O5/c1-9-16(21)15-13(20)8-14(11-4-6-12(19)7-5-11)23-18(15)10(2)17(9)22-3/h4-8,19,21H,1-3H3
QJSQOGJCHBXLAH-UHFFFAOYSA-N
CSID:2340942, http://www.chemspider.com/Chemical-Structure.2340942.html (accessed 07:20, Sep 25, 2023)
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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.38 (Adapted Stein & Brown method) Melting Pt (deg C): 201.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.89E-011 (Modified Grain method) Subcooled liquid VP: 2.85E-009 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): 5.672 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.896 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 : 3.55E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.818E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -11.838 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.338 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2105 Biowin2 (Non-Linear Model) : 0.9963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3333 (weeks-months) Biowin4 (Primary Survey Model) : 3.4715 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5420 Biowin6 (MITI Non-Linear Model): 0.2907 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3167 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): 3.8E-007 Pa (2.85E-009 mm Hg) Log Koa (Koawin est ): 16.338 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.89 Octanol/air (Koa) model: 5.35E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.7966 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.554 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8011 Log Koc: 3.904 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 = 1.925 (BCF = 84.17) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 3.55E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.915E+010 hours (1.214E+009 days) Half-Life from Model Lake : 3.18E+011 hours (1.325E+010 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 0.000101 0.778 1000 Water 10 900 1000 Soil 82.5 1.8e+003 1000 Sediment 7.52 8.1e+003 0 Persistence Time: 1.99e+003 hr
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