Try beta.chemspider
1-(2-Hydroxy-4-methoxyphenyl)-3-(4-methylphenyl)-2-propen-1-one
Cc1ccc(cc1)C=CC(=O)c2ccc(cc2O)OC
InChI=1S/C17H16O3/c1-12-3-5-13(6-4-12)7-10-16(18)15-9-8-14(20-2)11-17(15)19/h3-11,19H,1-2H3
RJXHSDFJYBWDGV-UHFFFAOYSA-N
CSID:2200773, http://www.chemspider.com/Chemical-Structure.2200773.html (accessed 20:10, Jul 10, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.79 (Adapted Stein & Brown method) Melting Pt (deg C): 149.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.47E-008 (Modified Grain method) Subcooled liquid VP: 1.57E-006 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): 8.667 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 129.25 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 : 1.98E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.450E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -7.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9290 Biowin2 (Non-Linear Model) : 0.9227 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5072 (weeks-months) Biowin4 (Primary Survey Model) : 3.4867 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4029 Biowin6 (MITI Non-Linear Model): 0.2057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5635 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): 0.000209 Pa (1.57E-006 mm Hg) Log Koa (Koawin est ): 11.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0143 Octanol/air (Koa) model: 0.115 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.341 Mackay model : 0.534 Octanol/air (Koa) model: 0.902 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.8456 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 223.5056 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.581 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.574 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): 0.438 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6844 Log Koc: 3.835 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 = 1.989 (BCF = 97.39) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 1.98E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.844E+005 hours (2.018E+004 days) Half-Life from Model Lake : 5.284E+006 hours (2.202E+005 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.0143 1.11 1000 Water 11.4 900 1000 Soil 78.2 1.8e+003 1000 Sediment 10.3 8.1e+003 0 Persistence Time: 1.65e+003 hr
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