- Double-bond stereo
1-{2-Methyl-4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-1-butanone
CCCC(=O)N1CCN(CC1C)C/C=C/c2ccccc2
InChI=1S/C18H26N2O/c1-3-8-18(21)20-14-13-19(15-16(20)2)12-7-11-17-9-5-4-6-10-17/h4-7,9-11,16H,3,8,12-15H2,1-2H3/b11-7+
CRSFXYZFNAFVFC-YRNVUSSQSA-N
CSID:4950964, http://www.chemspider.com/Chemical-Structure.4950964.html (accessed 02:32, Sep 28, 2023)
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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.70 (Adapted Stein & Brown method) Melting Pt (deg C): 150.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-007 (Modified Grain method) Subcooled liquid VP: 7.15E-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): 42.42 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 466.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.340E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -10.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.026 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7442 Biowin2 (Non-Linear Model) : 0.7701 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2792 (weeks-months) Biowin4 (Primary Survey Model) : 3.3568 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1760 Biowin6 (MITI Non-Linear Model): 0.0418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6144 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): 0.000953 Pa (7.15E-006 mm Hg) Log Koa (Koawin est ): 13.026 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00315 Octanol/air (Koa) model: 2.61 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.102 Mackay model : 0.201 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.6198 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 196.2198 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.680 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.654 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.152 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.132E+004 Log Koc: 4.616 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 = 1.590 (BCF = 38.94) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 2.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.609E+008 hours (1.92E+007 days) Half-Life from Model Lake : 5.028E+009 hours (2.095E+008 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 1.88e-005 1.02 1000 Water 13 900 1000 Soil 86.8 1.8e+003 1000 Sediment 0.276 8.1e+003 0 Persistence Time: 1.77e+003 hr
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