2-(4-Methyl-1-piperazinyl)-N-(4-phenoxyphenyl)acetamide
CN1CCN(CC1)CC(=O)Nc2ccc(cc2)Oc3ccccc3
InChI=1S/C19H23N3O2/c1-21-11-13-22(14-12-21)15-19(23)20-16-7-9-18(10-8-16)24-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,20,23)
OAIUZFIBTGAQCF-UHFFFAOYSA-N
CSID:667161, http://www.chemspider.com/Chemical-Structure.667161.html (accessed 07:43, Apr 19, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.82 (Adapted Stein & Brown method) Melting Pt (deg C): 210.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.74E-010 (Modified Grain method) Subcooled liquid VP: 3.5E-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): 86.13 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16457 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.88E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.859E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -13.800 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6523 Biowin2 (Non-Linear Model) : 0.6639 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8801 (months ) Biowin4 (Primary Survey Model) : 3.0897 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0989 Biowin6 (MITI Non-Linear Model): 0.0206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8778 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): 4.67E-006 Pa (3.5E-008 mm Hg) Log Koa (Koawin est ): 16.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.643 Octanol/air (Koa) model: 3.47E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 199.8525 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7259 Log Koc: 3.861 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 = 1.107 (BCF = 12.8) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 3.88E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.722E+012 hours (1.134E+011 days) Half-Life from Model Lake : 2.97E+013 hours (1.237E+012 days) Removal In Wastewater Treatment: Total removal: 2.73 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 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 8.55e-008 1.28 1000 Water 16.7 1.44e+003 1000 Soil 83.2 2.88e+003 1000 Sediment 0.109 1.3e+004 0 Persistence Time: 2.23e+003 hr
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