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2-[4-(2-Ethoxyphenyl)-1-piperazinyl]-N-(1-phenylethyl)acetamide
CCOc1ccccc1N2CCN(CC2)CC(=O)NC(C)c3ccccc3
InChI=1S/C22H29N3O2/c1-3-27-21-12-8-7-11-20(21)25-15-13-24(14-16-25)17-22(26)23-18(2)19-9-5-4-6-10-19/h4-12,18H,3,13-17H2,1-2H3,(H,23,26)
XTDQAUGVONDQSO-UHFFFAOYSA-N
CSID:4968899, http://www.chemspider.com/Chemical-Structure.4968899.html (accessed 09:27, Apr 26, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.63 (Adapted Stein & Brown method) Melting Pt (deg C): 223.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.15E-011 (Modified Grain method) Subcooled liquid VP: 6.89E-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): 7.032 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 858.33 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.541E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -13.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.565 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6322 Biowin2 (Non-Linear Model) : 0.5208 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7871 (months ) Biowin4 (Primary Survey Model) : 3.0290 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0138 Biowin6 (MITI Non-Linear Model): 0.0125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8983 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): 9.19E-007 Pa (6.89E-009 mm Hg) Log Koa (Koawin est ): 16.565 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.27 Octanol/air (Koa) model: 9.02E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 266.4424 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.903 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.457E+004 Log Koc: 4.649 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 = 1.860 (BCF = 72.37) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 1.39E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.075E+011 hours (3.364E+010 days) Half-Life from Model Lake : 8.809E+012 hours (3.67E+011 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 1.3e-006 0.963 1000 Water 9.59 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.525 1.3e+004 0 Persistence Time: 2.79e+003 hr
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