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- Double-bond stereo
(2E)-1-[4-(2-Methoxyphenyl)-1-piperazinyl]-3-(4-methylphenyl)-2-propen-1-one
Cc1ccc(cc1)/C=C/C(=O)N2CCN(CC2)c3ccccc3OC
InChI=1S/C21H24N2O2/c1-17-7-9-18(10-8-17)11-12-21(24)23-15-13-22(14-16-23)19-5-3-4-6-20(19)25-2/h3-12H,13-16H2,1-2H3/b12-11+
FBFZJLLFUJGEDI-VAWYXSNFSA-N
CSID:762814, http://www.chemspider.com/Chemical-Structure.762814.html (accessed 09:49, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.45 (Adapted Stein & Brown method) Melting Pt (deg C): 197.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-009 (Modified Grain method) Subcooled liquid VP: 1.81E-007 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): 3.899 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.845 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.66E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.134E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -11.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.476 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7788 Biowin2 (Non-Linear Model) : 0.8213 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0137 (months ) Biowin4 (Primary Survey Model) : 3.2884 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1472 Biowin6 (MITI Non-Linear Model): 0.0286 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4705 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): 2.41E-005 Pa (1.81E-007 mm Hg) Log Koa (Koawin est ): 15.476 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.124 Octanol/air (Koa) model: 735 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.818 Mackay model : 0.909 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 198.0506 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 200.7106 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.648 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.639 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): 0.863 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.322E+004 Log Koc: 4.366 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 = 2.260 (BCF = 181.9) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 5.66E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.897E+010 hours (7.906E+008 days) Half-Life from Model Lake : 2.07E+011 hours (8.624E+009 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 1.98e-006 1.24 1000 Water 8.69 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.76 1.3e+004 0 Persistence Time: 2.89e+003 hr
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