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N-[4-(4-Butyryl-1-piperazinyl)phenyl]propanamide
CCCC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)CC
InChI=1S/C17H25N3O2/c1-3-5-17(22)20-12-10-19(11-13-20)15-8-6-14(7-9-15)18-16(21)4-2/h6-9H,3-5,10-13H2,1-2H3,(H,18,21)
PDQWLMQFSUSLBY-UHFFFAOYSA-N
CSID:828905, http://www.chemspider.com/Chemical-Structure.828905.html (accessed 14:48, May 22, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.12 (Adapted Stein & Brown method) Melting Pt (deg C): 206.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.92E-010 (Modified Grain method) Subcooled liquid VP: 5.8E-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): 332.6 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 920.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.306E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -11.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.005 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8181 Biowin2 (Non-Linear Model) : 0.8653 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1655 (months ) Biowin4 (Primary Survey Model) : 3.5329 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2388 Biowin6 (MITI Non-Linear Model): 0.0726 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3175 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): 7.73E-006 Pa (5.8E-008 mm Hg) Log Koa (Koawin est ): 13.005 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.388 Octanol/air (Koa) model: 2.48 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.933 Mackay model : 0.969 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.3563 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.000 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2409 Log Koc: 3.382 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 = 0.695 (BCF = 4.955) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 1.56E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.537E+009 hours (2.724E+008 days) Half-Life from Model Lake : 7.132E+010 hours (2.972E+009 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 2.7e-005 2 1000 Water 27.5 1.44e+003 1000 Soil 72.5 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.72e+003 hr
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