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1-(4-Ethoxybenzyl)-4-(4-ethylbenzyl)piperazine
CCc1ccc(cc1)CN2CCN(CC2)Cc3ccc(cc3)OCC
InChI=1S/C22H30N2O/c1-3-19-5-7-20(8-6-19)17-23-13-15-24(16-14-23)18-21-9-11-22(12-10-21)25-4-2/h5-12H,3-4,13-18H2,1-2H3
KPACHBQGIGPENA-UHFFFAOYSA-N
CSID:771645, http://www.chemspider.com/Chemical-Structure.771645.html (accessed 12:07, Apr 25, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.39 (Adapted Stein & Brown method) Melting Pt (deg C): 176.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-008 (Modified Grain method) Subcooled liquid VP: 1.2E-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): 7.92 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.8044 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.95E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.822E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -9.488 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.138 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3625 Biowin2 (Non-Linear Model) : 0.0317 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8086 (months ) Biowin4 (Primary Survey Model) : 2.7920 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2415 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6487 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): 0.00016 Pa (1.2E-006 mm Hg) Log Koa (Koawin est ): 14.138 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0187 Octanol/air (Koa) model: 33.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.404 Mackay model : 0.6 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.4847 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.554 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.693E+005 Log Koc: 5.755 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 = 2.880 (BCF = 758.6) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 7.95E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.355E+008 hours (5.646E+006 days) Half-Life from Model Lake : 1.478E+009 hours (6.159E+007 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 6.43e-005 1.11 1000 Water 7.32 1.44e+003 1000 Soil 82.5 2.88e+003 1000 Sediment 10.2 1.3e+004 0 Persistence Time: 3.18e+003 hr
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