3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone
c1cc(ccc1CCC(=O)c2c(cc(cc2O)O)O)O
InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
VGEREEWJJVICBM-UHFFFAOYSA-N
CSID:4624, http://www.chemspider.com/Chemical-Structure.4624.html (accessed 23:44, Mar 28, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.47 (Adapted Stein & Brown method) Melting Pt (deg C): 197.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-011 (Modified Grain method) MP (exp database): 263.5 dec deg C Subcooled liquid VP: 5.16E-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): 66.62 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 123 mg/L (16 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 960.61 mg/L Wat Sol (Exper. database match) = 123.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-016 atm-m3/mole Group Method: 7.39E-023 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.826E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -14.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.608 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1417 Biowin2 (Non-Linear Model) : 0.9465 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7212 (weeks-months) Biowin4 (Primary Survey Model) : 3.5200 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3138 Biowin6 (MITI Non-Linear Model): 0.1709 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0987 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): 6.88E-007 Pa (5.16E-009 mm Hg) Log Koa (Koawin est ): 17.608 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.36 Octanol/air (Koa) model: 9.95E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.0642 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.626 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.574E+004 Log Koc: 4.411 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 = 1.159 (BCF = 14.43) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 1.95E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.973E+012 hours (2.072E+011 days) Half-Life from Model Lake : 5.425E+013 hours (2.26E+012 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 2.04e-006 1.25 1000 Water 11.6 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.86 8.1e+003 0 Persistence Time: 1.84e+003 hr
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