- Double-bond stereo
(2E)-1-(2,4-Dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-one
COc1cc(ccc1O)/C=C/C(=O)c2ccc(cc2O)O
InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+
BWFSBUVPIAIXKJ-QHHAFSJGSA-N
CSID:4942595, http://www.chemspider.com/Chemical-Structure.4942595.html (accessed 17:29, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.86 (Adapted Stein & Brown method) Melting Pt (deg C): 193.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-010 (Modified Grain method) Subcooled liquid VP: 8.57E-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): 219.5 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1669.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.471E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -15.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.921 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0974 Biowin2 (Non-Linear Model) : 0.9697 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6551 (weeks-months) Biowin4 (Primary Survey Model) : 3.6087 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4282 Biowin6 (MITI Non-Linear Model): 0.2108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0652 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): 1.14E-006 Pa (8.57E-009 mm Hg) Log Koa (Koawin est ): 17.921 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.63 Octanol/air (Koa) model: 2.05E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.9896 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 223.6496 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.581 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.574 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.131E+004 Log Koc: 4.054 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 = 0.630 (BCF = 4.27) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 1.94E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.106E+013 hours (2.128E+012 days) Half-Life from Model Lake : 5.571E+014 hours (2.321E+013 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 2.04e-008 1.11 1000 Water 13.7 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.211 8.1e+003 0 Persistence Time: 1.74e+003 hr
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