5,7-Dihydroxy-8-(3-methyl-2-buten-1-yl)-2-phenyl-2,3-dihydro-4H-chromen-4-one
CC(=CCc1c(cc(c2c1OC(CC2=O)c3ccccc3)O)O)C
InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3
DAWSYIQAGQMLFS-UHFFFAOYSA-N
CSID:2397096, http://www.chemspider.com/Chemical-Structure.2397096.html (accessed 14:03, Nov 30, 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.06 (Adapted Stein & Brown method) Melting Pt (deg C): 205.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-011 (Modified Grain method) Subcooled liquid VP: 1.7E-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): 0.7495 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.249 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.202E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -10.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.838 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1462 Biowin2 (Non-Linear Model) : 0.9878 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4617 (weeks-months) Biowin4 (Primary Survey Model) : 3.4504 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1991 Biowin6 (MITI Non-Linear Model): 0.0729 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0121 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): 2.27E-007 Pa (1.7E-009 mm Hg) Log Koa (Koawin est ): 15.838 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.2 Octanol/air (Koa) model: 1.69E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 335.4002 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.961 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.776E+004 Log Koc: 4.831 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 = 2.653 (BCF = 450.1) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 1E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.054E+009 hours (4.394E+007 days) Half-Life from Model Lake : 1.15E+010 hours (4.793E+008 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.88 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 0.00256 0.348 1000 Water 6.27 900 1000 Soil 57.3 1.8e+003 1000 Sediment 36.4 8.1e+003 0 Persistence Time: 2.37e+003 hr
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