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- Double-bond stereo
(2E)-3-(4-Isopropylphenyl)-1-(4-methoxyphenyl)-2-propen-1-one
CC(C)c1ccc(cc1)/C=C/C(=O)c2ccc(cc2)OC
InChI=1S/C19H20O2/c1-14(2)16-7-4-15(5-8-16)6-13-19(20)17-9-11-18(21-3)12-10-17/h4-14H,1-3H3/b13-6+
RIBGEHPYSFDRPI-AWNIVKPZSA-N
CSID:4647394, http://www.chemspider.com/Chemical-Structure.4647394.html (accessed 11:47, May 2, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.17 (Adapted Stein & Brown method) Melting Pt (deg C): 126.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-006 (Modified Grain method) Subcooled liquid VP: 2.12E-005 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): 0.5843 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.67148 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.288E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -5.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.152 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8075 Biowin2 (Non-Linear Model) : 0.8022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4241 (weeks-months) Biowin4 (Primary Survey Model) : 3.4296 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2606 Biowin6 (MITI Non-Linear Model): 0.1117 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6084 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): 0.00283 Pa (2.12E-005 mm Hg) Log Koa (Koawin est ): 11.152 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00106 Octanol/air (Koa) model: 0.0348 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0369 Mackay model : 0.0783 Octanol/air (Koa) model: 0.736 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.7962 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 49.4562 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.743 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.595 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] Fraction sorbed to airborne particulates (phi): 0.0576 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.262E+004 Log Koc: 4.101 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 = 2.460 (BCF = 288.2) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 2.67E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.672E+004 hours (1530 days) Half-Life from Model Lake : 4.007E+005 hours (1.67E+004 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 0.0701 4.54 1000 Water 8.69 900 1000 Soil 61.4 1.8e+003 1000 Sediment 29.8 8.1e+003 0 Persistence Time: 1.87e+003 hr
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