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- Double-bond stereo
(2E)-1-[2-Hydroxy-4,6-dimethoxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-methoxyphenyl)-2-propen-1-one
CC(=CCc1c(cc(c(c1O)C(=O)/C=C/c2ccc(cc2)OC)OC)OC)C
InChI=1S/C23H26O5/c1-15(2)6-12-18-20(27-4)14-21(28-5)22(23(18)25)19(24)13-9-16-7-10-17(26-3)11-8-16/h6-11,13-14,25H,12H2,1-5H3/b13-9+
NWEANQPEFZILBL-UKTHLTGXSA-N
CSID:4792974, http://www.chemspider.com/Chemical-Structure.4792974.html (accessed 01:16, Jul 7, 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) = 6.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.92 (Adapted Stein & Brown method) Melting Pt (deg C): 210.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.91E-011 (Modified Grain method) Subcooled liquid VP: 4.61E-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): 0.03808 log Kow used: 6.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0547 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 : 2.24E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.489E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.55 (KowWin est) Log Kaw used: -9.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.588 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1385 Biowin2 (Non-Linear Model) : 0.9953 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1387 (months ) Biowin4 (Primary Survey Model) : 3.4762 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3480 Biowin6 (MITI Non-Linear Model): 0.0713 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1584 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): 6.15E-007 Pa (4.61E-009 mm Hg) Log Koa (Koawin est ): 15.588 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.88 Octanol/air (Koa) model: 951 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 310.4748 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 313.1348 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 24.804 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 24.594 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 44.049999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec [Trans-] Half-Life = 37.463 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 36.591 Min (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 : 1.648E+005 Log Koc: 5.217 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 = 3.503 (BCF = 3187) log Kow used: 6.55 (estimated) Volatilization from Water: Henry LC: 2.24E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.112E+007 hours (2.13E+006 days) Half-Life from Model Lake : 5.576E+008 hours (2.323E+007 days) Removal In Wastewater Treatment: Total removal: 93.50 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.72 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 0.00301 0.356 1000 Water 1.82 1.44e+003 1000 Soil 34.9 2.88e+003 1000 Sediment 63.3 1.3e+004 0 Persistence Time: 4.62e+003 hr
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