- Double-bond stereo
(2E)-1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one
c1cc(ccc1/C=C/C(=O)c2ccc(cc2O)O)O
InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+
DXDRHHKMWQZJHT-FPYGCLRLSA-N
CSID:553829, http://www.chemspider.com/Chemical-Structure.553829.html (accessed 10:56, Apr 19, 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) = 2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.21 (Adapted Stein & Brown method) Melting Pt (deg C): 182.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.3E-010 (Modified Grain method) Subcooled liquid VP: 4.11E-008 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): 230.3 log Kow used: 2.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3176.6 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 : 3.29E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.362E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (KowWin est) Log Kaw used: -13.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.861 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9798 Biowin2 (Non-Linear Model) : 0.8379 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7795 (weeks ) Biowin4 (Primary Survey Model) : 3.5749 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3301 Biowin6 (MITI Non-Linear Model): 0.1577 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1287 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): 5.48E-006 Pa (4.11E-008 mm Hg) Log Koa (Koawin est ): 16.861 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.547 Octanol/air (Koa) model: 1.78E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.1600 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 222.8200 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.583 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.576 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): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.557E+004 Log Koc: 4.192 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 = 0.765 (BCF = 5.825) log Kow used: 2.99 (estimated) Volatilization from Water: Henry LC: 3.29E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.849E+012 hours (1.187E+011 days) Half-Life from Model Lake : 3.108E+013 hours (1.295E+012 days) Removal In Wastewater Treatment: Total removal: 5.61 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.48 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 1.6e-007 1.12 1000 Water 16.9 360 1000 Soil 82.8 720 1000 Sediment 0.277 3.24e+003 0 Persistence Time: 774 hr
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