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- Double-bond stereo
(2E)-3-(4-Butylphenyl)-1-[4-(4-fluorophenyl)-1-piperazinyl]-2-propen-1-one
Fc1ccc(cc1)N3CCN(C(=O)\C=C\c2ccc(cc2)CCCC)CC3
InChI=1S/C23H27FN2O/c1-2-3-4-19-5-7-20(8-6-19)9-14-23(27)26-17-15-25(16-18-26)22-12-10-21(24)11-13-22/h5-14H,2-4,15-18H2,1H3/b14-9+
FTRWUPMBMXHDLE-NTEUORMPSA-N
CSID:4834447, http://www.chemspider.com/Chemical-Structure.4834447.html (accessed 10:28, May 19, 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.94 (Adapted Stein & Brown method) Melting Pt (deg C): 201.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-009 (Modified Grain method) Subcooled liquid VP: 1.11E-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): 0.112 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3217 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.544E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -9.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.412 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0689 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8968 (months ) Biowin4 (Primary Survey Model) : 3.4504 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1184 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6643 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): 1.48E-005 Pa (1.11E-007 mm Hg) Log Koa (Koawin est ): 15.412 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.203 Octanol/air (Koa) model: 634 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.88 Mackay model : 0.942 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.4290 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 126.0890 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.040 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.018 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): 0.911 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.401E+005 Log Koc: 5.532 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 = 3.486 (BCF = 3064) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 2.61E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.294E+008 hours (1.789E+007 days) Half-Life from Model Lake : 4.685E+009 hours (1.952E+008 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 9.9e-005 1.93 1000 Water 4.31 1.44e+003 1000 Soil 62.9 2.88e+003 1000 Sediment 32.8 1.3e+004 0 Persistence Time: 4.18e+003 hr
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