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N-(4-Methoxyphenyl)-3-(4-phenyl-1-piperazinyl)propanamide
COc1ccc(cc1)NC(=O)CCN2CCN(CC2)c3ccccc3
InChI=1S/C20H25N3O2/c1-25-19-9-7-17(8-10-19)21-20(24)11-12-22-13-15-23(16-14-22)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,21,24)
SNYIUXQRMJPSDW-UHFFFAOYSA-N
CSID:620729, http://www.chemspider.com/Chemical-Structure.620729.html (accessed 10:48, May 4, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.42 (Adapted Stein & Brown method) Melting Pt (deg C): 216.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-010 (Modified Grain method) Subcooled liquid VP: 1.78E-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): 43.64 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 123.67 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.678E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -14.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6456 Biowin2 (Non-Linear Model) : 0.6181 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8491 (months ) Biowin4 (Primary Survey Model) : 3.0694 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1066 Biowin6 (MITI Non-Linear Model): 0.0211 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8518 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): 2.37E-006 Pa (1.78E-008 mm Hg) Log Koa (Koawin est ): 16.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26 Octanol/air (Koa) model: 1.43E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 302.1075 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.491 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.906E+004 Log Koc: 4.280 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 = 1.298 (BCF = 19.85) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 1.64E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.577E+012 hours (2.741E+011 days) Half-Life from Model Lake : 7.175E+013 hours (2.99E+012 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 6.58e-008 0.85 1000 Water 13.7 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 0.139 1.3e+004 0 Persistence Time: 2.44e+003 hr
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