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- Double-bond stereo
(2E)-3-[4-Hydroxy-2-methoxy-5-(2-methyl-3-buten-2-yl)phenyl]-1-(4-hydroxyphenyl)-2-propen-1-one
CC(C)(C=C)c1cc(c(cc1O)OC)/C=C/C(=O)c2ccc(cc2)O
InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
KAZSKMJFUPEHHW-DHZHZOJOSA-N
CSID:4477422, http://www.chemspider.com/Chemical-Structure.4477422.html (accessed 07:11, Apr 23, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.58 (Adapted Stein & Brown method) Melting Pt (deg C): 198.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.17E-011 (Modified Grain method) Subcooled liquid VP: 4.19E-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): 1.367 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.059 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 : 3.79E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.010E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -13.810 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.850 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7729 Biowin2 (Non-Linear Model) : 0.5231 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2714 (weeks-months) Biowin4 (Primary Survey Model) : 3.3403 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2959 Biowin6 (MITI Non-Linear Model): 0.0579 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7295 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): 5.59E-007 Pa (4.19E-009 mm Hg) Log Koa (Koawin est ): 18.850 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.37 Octanol/air (Koa) model: 1.74E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 247.4842 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 250.1441 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.519 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.513 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.225000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec [Trans-] Half-Life = 22.452 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.904E+004 Log Koc: 4.996 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 = 1.892 (BCF = 78.07) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 3.79E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.842E+012 hours (1.184E+011 days) Half-Life from Model Lake : 3.1E+013 hours (1.292E+012 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 6.35e-007 0.991 1000 Water 7.94 900 1000 Soil 72.3 1.8e+003 1000 Sediment 19.8 8.1e+003 0 Persistence Time: 2.27e+003 hr
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