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- Double-bond stereo
(2E)-3-(4-Chlorophenyl)-1-(1-piperidinyl)-2-propen-1-one
c1cc(ccc1/C=C/C(=O)N2CCCCC2)Cl
InChI=1S/C14H16ClNO/c15-13-7-4-12(5-8-13)6-9-14(17)16-10-2-1-3-11-16/h4-9H,1-3,10-11H2/b9-6+
UCBCOMZMXLGOSD-RMKNXTFCSA-N
CSID:603286, http://www.chemspider.com/Chemical-Structure.603286.html (accessed 06:17, Apr 30, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.78 (Adapted Stein & Brown method) Melting Pt (deg C): 122.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.36E-006 (Modified Grain method) Subcooled liquid VP: 5.87E-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): 24.14 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 118.54 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.73E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.658E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -7.400 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.900 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6564 Biowin2 (Non-Linear Model) : 0.5345 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3865 (weeks-months) Biowin4 (Primary Survey Model) : 3.5275 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2458 Biowin6 (MITI Non-Linear Model): 0.0914 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2629 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): 0.00783 Pa (5.87E-005 mm Hg) Log Koa (Koawin est ): 10.900 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000383 Octanol/air (Koa) model: 0.0195 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0137 Mackay model : 0.0298 Octanol/air (Koa) model: 0.609 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.6890 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 52.3490 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.583 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.452 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): 0.0217 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8967 Log Koc: 3.953 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 = 1.998 (BCF = 99.61) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 9.73E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.509E+005 hours (3.962E+004 days) Half-Life from Model Lake : 1.037E+007 hours (4.322E+005 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 0.00703 4.32 1000 Water 11.9 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.859 8.1e+003 0 Persistence Time: 1.79e+003 hr
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