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- Double-bond stereo
(2E)-3-(2-Furyl)-1-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-2-propen-1-one
c1cc(cc(c1)N2CCN(CC2)C(=O)/C=C/c3ccco3)C(F)(F)F
InChI=1S/C18H17F3N2O2/c19-18(20,21)14-3-1-4-15(13-14)22-8-10-23(11-9-22)17(24)7-6-16-5-2-12-25-16/h1-7,12-13H,8-11H2/b7-6+
ATGOANMCSZJZLI-VOTSOKGWSA-N
CSID:1083927, http://www.chemspider.com/Chemical-Structure.1083927.html (accessed 18:49, Apr 26, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.46 (Adapted Stein & Brown method) Melting Pt (deg C): 166.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-007 (Modified Grain method) Subcooled liquid VP: 3.49E-006 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): 5.75 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.549 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.52E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.861E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -9.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.062 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0652 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6030 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9853 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0874 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1018 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): 0.000465 Pa (3.49E-006 mm Hg) Log Koa (Koawin est ): 13.062 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00645 Octanol/air (Koa) model: 2.83 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.189 Mackay model : 0.34 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.7826 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 113.4426 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.159 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.131 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] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.633E+004 Log Koc: 4.883 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 = 2.032 (BCF = 107.7) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 7.52E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.457E+008 hours (6.072E+006 days) Half-Life from Model Lake : 1.59E+009 hours (6.624E+007 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 1.73e-005 2.13 1000 Water 4.7 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.588 3.89e+004 0 Persistence Time: 7.65e+003 hr
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