- Double-bond stereo
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-1-(2-hydroxy-5-methylphenyl)-2-propen-1-one
Cc1ccc(c(c1)C(=O)/C=C/c2ccc(c(c2)OC)O)O
InChI=1S/C17H16O4/c1-11-3-6-14(18)13(9-11)15(19)7-4-12-5-8-16(20)17(10-12)21-2/h3-10,18,20H,1-2H3/b7-4+
WNMAPNHXZFEFDI-QPJJXVBHSA-N
CSID:4772686, http://www.chemspider.com/Chemical-Structure.4772686.html (accessed 00:30, Apr 20, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.62 (Adapted Stein & Brown method) Melting Pt (deg C): 182.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9E-010 (Modified Grain method) Subcooled liquid VP: 4E-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): 29.87 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 791.45 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 : 2.06E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.127E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -11.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0372 Biowin2 (Non-Linear Model) : 0.9593 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5282 (weeks-months) Biowin4 (Primary Survey Model) : 3.5033 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4113 Biowin6 (MITI Non-Linear Model): 0.1908 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3873 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): 5.33E-006 Pa (4E-008 mm Hg) Log Koa (Koawin est ): 14.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.563 Octanol/air (Koa) model: 207 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.3314 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 87.9914 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.504 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.459 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): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.131E+004 Log Koc: 4.054 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 = 1.422 (BCF = 26.4) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 2.06E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.792E+009 hours (1.997E+008 days) Half-Life from Model Lake : 5.228E+010 hours (2.178E+009 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 4.26e-005 2.7 1000 Water 11.1 900 1000 Soil 87 1.8e+003 1000 Sediment 1.85 8.1e+003 0 Persistence Time: 1.87e+003 hr
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