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2-(4-Benzyl-1-piperazinyl)-N-(2-chlorophenyl)acetamide
c1ccc(cc1)CN2CCN(CC2)CC(=O)Nc3ccccc3Cl
InChI=1S/C19H22ClN3O/c20-17-8-4-5-9-18(17)21-19(24)15-23-12-10-22(11-13-23)14-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,21,24)
FEYCKEVYBMFUFG-UHFFFAOYSA-N
CSID:1992231, http://www.chemspider.com/Chemical-Structure.1992231.html (accessed 02:24, Apr 24, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.46 (Adapted Stein & Brown method) Melting Pt (deg C): 213.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-010 (Modified Grain method) Subcooled liquid VP: 2.38E-008 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): 113 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1654.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.329E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -13.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.443 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3291 Biowin2 (Non-Linear Model) : 0.0209 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6909 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8206 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2011 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3859 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): 3.17E-006 Pa (2.38E-008 mm Hg) Log Koa (Koawin est ): 15.443 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.945 Octanol/air (Koa) model: 681 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 198.4073 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.647 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.258E+004 Log Koc: 4.513 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 = 0.901 (BCF = 7.966) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 1.06E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.024E+012 hours (4.268E+010 days) Half-Life from Model Lake : 1.117E+013 hours (4.656E+011 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 2.39e-007 1.29 1000 Water 21.2 4.32e+003 1000 Soil 78.7 8.64e+003 1000 Sediment 0.0954 3.89e+004 0 Persistence Time: 3.23e+003 hr
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