Try beta.chemspider
1-(4-Methoxyphenyl)-1-penten-3-one
CCC(=O)C=Cc1ccc(cc1)OC
InChI=1S/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h4-9H,3H2,1-2H3
SLDQOBRACOQXGE-UHFFFAOYSA-N
CSID:54969, http://www.chemspider.com/Chemical-Structure.54969.html (accessed 21:51, 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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 285.79 (Adapted Stein & Brown method) Melting Pt (deg C): 55.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00216 (Modified Grain method) Subcooled liquid VP: 0.00414 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): 289.6 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.968 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 : 9.19E-008 atm-m3/mole Group Method: 2.74E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.867E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -5.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7957 Biowin2 (Non-Linear Model) : 0.8911 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6982 (weeks-months) Biowin4 (Primary Survey Model) : 3.6282 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5546 Biowin6 (MITI Non-Linear Model): 0.5487 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0397 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): 0.552 Pa (0.00414 mm Hg) Log Koa (Koawin est ): 8.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.43E-006 Octanol/air (Koa) model: 2.66E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000196 Mackay model : 0.000435 Octanol/air (Koa) model: 0.00212 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.0377 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 79.8777 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.757 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.607 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): 0.000315 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 211.7 Log Koc: 2.326 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 = 1.309 (BCF = 20.39) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 2.74E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2949 hours (122.9 days) Half-Life from Model Lake : 3.228E+004 hours (1345 days) Removal In Wastewater Treatment: Total removal: 3.47 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.34 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.143 3.1 1000 Water 21.8 900 1000 Soil 77.8 1.8e+003 1000 Sediment 0.22 8.1e+003 0 Persistence Time: 980 hr
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