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1-[(1E)-3-(4-Methoxyphenyl)-3-oxo-1-propen-1-yl]-1,2,3,4,5-cyclopentanepentayl
COc1ccc(cc1)C(=O)/C=C/[C]2[CH][CH][CH][CH]2
InChI=1S/C15H13O2/c1-17-14-9-7-13(8-10-14)15(16)11-6-12-4-2-3-5-12/h2-11H,1H3
ICHJQFQBJLJLIN-UHFFFAOYSA-N
CSID:5016421, http://www.chemspider.com/Chemical-Structure.5016421.html (accessed 08:49, Jun 16, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.81 (Adapted Stein & Brown method) Melting Pt (deg C): 91.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.65E-005 (Modified Grain method) Subcooled liquid VP: 0.000336 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): 6.446 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.491 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 : 6.57E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.596E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -4.571 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.871 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7766 Biowin2 (Non-Linear Model) : 0.8225 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6096 (weeks-months) Biowin4 (Primary Survey Model) : 3.5704 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4770 Biowin6 (MITI Non-Linear Model): 0.3559 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4267 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): 0.0448 Pa (0.000336 mm Hg) Log Koa (Koawin est ): 8.871 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.7E-005 Octanol/air (Koa) model: 0.000182 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00241 Mackay model : 0.00533 Octanol/air (Koa) model: 0.0144 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.6683 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 48.3283 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.811 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.656 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00387 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1386 Log Koc: 3.142 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 = 1.771 (BCF = 59.04) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 6.57E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1354 hours (56.41 days) Half-Life from Model Lake : 1.49E+004 hours (620.7 days) Removal In Wastewater Treatment: Total removal: 45.28 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.82 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 0.19 5.04 1000 Water 15.9 900 1000 Soil 76.3 1.8e+003 1000 Sediment 7.55 8.1e+003 0 Persistence Time: 1.16e+003 hr
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