[4-(2-Ethoxyphenyl)-1-piperazinyl][1-(4-isopropylbenzyl)-4-piperidinyl]methanone
CCOc1ccccc1N2CCN(CC2)C(=O)C3CCN(CC3)Cc4ccc(cc4)C(C)C
InChI=1S/C28H39N3O2/c1-4-33-27-8-6-5-7-26(27)30-17-19-31(20-18-30)28(32)25-13-15-29(16-14-25)21-23-9-11-24(12-10-23)22(2)3/h5-12,22,25H,4,13-21H2,1-3H3
GGFMACNIKJHGBX-UHFFFAOYSA-N
CSID:2861359, http://www.chemspider.com/Chemical-Structure.2861359.html (accessed 08:57, Mar 29, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.84 (Adapted Stein & Brown method) Melting Pt (deg C): 239.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.71E-012 (Modified Grain method) Subcooled liquid VP: 9.71E-010 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): 0.03249 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9694 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.577E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -14.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.483 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5197 Biowin2 (Non-Linear Model) : 0.0907 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5087 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8370 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2521 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6890 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): 1.29E-007 Pa (9.71E-010 mm Hg) Log Koa (Koawin est ): 19.483 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.2 Octanol/air (Koa) model: 7.46E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 294.0541 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.189 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.134E+006 Log Koc: 6.055 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 = 3.505 (BCF = 3199) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 2.32E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.351E+012 hours (2.23E+011 days) Half-Life from Model Lake : 5.838E+013 hours (2.432E+012 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 4.21e-007 0.873 1000 Water 2.05 4.32e+003 1000 Soil 71.9 8.64e+003 1000 Sediment 26.1 3.89e+004 0 Persistence Time: 1.1e+004 hr
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