- Double-bond stereo
(4Z,6E)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-4,6-heptadien-3-one
COc1cc(ccc1O)CCC(=O)/C=C(/C=C/c2ccc(cc2)O)\O
InChI=1S/C20H20O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-4,6-9,11-13,21-22,24H,5,10H2,1H3/b9-4+,17-13-
VZZQQZMZDJETCS-GUKRZAEASA-N
CSID:553746, http://www.chemspider.com/Chemical-Structure.553746.html (accessed 16:09, Dec 1, 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) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.83 (Adapted Stein & Brown method) Melting Pt (deg C): 223.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-013 (Modified Grain method) Subcooled liquid VP: 3.47E-011 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): 76.36 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4368 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.94E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.513E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: -17.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.900 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1693 Biowin2 (Non-Linear Model) : 0.9702 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5643 (weeks-months) Biowin4 (Primary Survey Model) : 3.5519 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3723 Biowin6 (MITI Non-Linear Model): 0.1287 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1475 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): 4.63E-009 Pa (3.47E-011 mm Hg) Log Koa (Koawin est ): 20.900 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 648 Octanol/air (Koa) model: 1.95E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 244.8725 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.524 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.720000 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.830 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3801 Log Koc: 3.580 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 = 1.597 (BCF = 39.5) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 2.94E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.674E+016 hours (1.531E+015 days) Half-Life from Model Lake : 4.008E+017 hours (1.67E+016 days) Removal In Wastewater Treatment: Total removal: 5.52 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.40 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 8.53e-009 0.765 1000 Water 12.9 900 1000 Soil 86.8 1.8e+003 1000 Sediment 0.281 8.1e+003 0 Persistence Time: 1.78e+003 hr
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