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- Double-bond stereo
(2E)-1-[2-Hydroxy-3-(2-hydroxy-3-methyl-3-buten-1-yl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)-2-propen-1-one
CC(=C)C(CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)O
InChI=1S/C21H22O5/c1-13(2)19(24)12-17-20(26-3)11-9-16(21(17)25)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,19,22,24-25H,1,12H2,2-3H3/b10-6+
YSOKENZJQWPLRA-UXBLZVDNSA-N
CSID:9477646, http://www.chemspider.com/Chemical-Structure.9477646.html (accessed 07:23, Jun 30, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.71 (Adapted Stein & Brown method) Melting Pt (deg C): 218.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.12E-013 (Modified Grain method) Subcooled liquid VP: 8.18E-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): 11.39 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1168.7 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 : 2.06E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.915E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -15.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.525 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1626 Biowin2 (Non-Linear Model) : 0.9639 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5333 (weeks-months) Biowin4 (Primary Survey Model) : 3.5316 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2289 Biowin6 (MITI Non-Linear Model): 0.0512 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3970 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): 1.09E-008 Pa (8.18E-011 mm Hg) Log Koa (Koawin est ): 19.525 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 275 Octanol/air (Koa) model: 8.22E+006 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 = 282.0261 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 284.6861 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 27.306 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.051 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.250000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec [Trans-] Half-Life = 733.439 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 500.072 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 5870 Log Koc: 3.769 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 = 1.235 (BCF = 17.18) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 2.06E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.351E+013 hours (2.229E+012 days) Half-Life from Model Lake : 5.837E+014 hours (2.432E+013 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 2.22e-006 0.847 1000 Water 10.1 900 1000 Soil 83.1 1.8e+003 1000 Sediment 6.78 8.1e+003 0 Persistence Time: 1.97e+003 hr
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