2-(4-Benzyl-1-piperazinyl)-N-(2-ethoxyphenyl)acetamide
CCOc1ccccc1NC(=O)CN2CCN(CC2)Cc3ccccc3
InChI=1S/C21H27N3O2/c1-2-26-20-11-7-6-10-19(20)22-21(25)17-24-14-12-23(13-15-24)16-18-8-4-3-5-9-18/h3-11H,2,12-17H2,1H3,(H,22,25)
UYQKNNDMIJSYTB-UHFFFAOYSA-N
CSID:2729985, http://www.chemspider.com/Chemical-Structure.2729985.html (accessed 08:45, Apr 18, 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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.02 (Adapted Stein & Brown method) Melting Pt (deg C): 221.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.16E-011 (Modified Grain method) Subcooled liquid VP: 9.03E-009 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): 114.1 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1143.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.919E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -14.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.349 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6389 Biowin2 (Non-Linear Model) : 0.5701 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8181 (months ) Biowin4 (Primary Survey Model) : 3.0492 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0092 Biowin6 (MITI Non-Linear Model): 0.0125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8592 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): 1.2E-006 Pa (9.03E-009 mm Hg) Log Koa (Koawin est ): 16.349 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.49 Octanol/air (Koa) model: 5.48E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.2046 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.605 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.641E+004 Log Koc: 4.422 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 = 0.845 (BCF = 7.005) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 1.12E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.828E+012 hours (4.095E+011 days) Half-Life from Model Lake : 1.072E+014 hours (4.467E+012 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 1.16e-007 1.21 1000 Water 22.9 1.44e+003 1000 Soil 77 2.88e+003 1000 Sediment 0.0917 1.3e+004 0 Persistence Time: 1.9e+003 hr
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