1-Butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-ethoxy-1-piperidinyl)phenyl]piperazine
O(CC)C4CCN(c2ccc(N1CCN(CCCC)CC1)c(c2)C3CCC(C)(C)CC3)CC4
InChI=1S/C29H49N3O/c1-5-7-16-30-19-21-32(22-20-30)28-9-8-25(31-17-12-26(13-18-31)33-6-2)23-27(28)24-10-14-29(3,4)15-11-24/h8-9,23-24,26H,5-7,10-22H2,1-4H3
XLBFXIPYDZGXIQ-UHFFFAOYSA-N
CSID:9353648, http://www.chemspider.com/Chemical-Structure.9353648.html (accessed 17:22, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 8.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.49 (Adapted Stein & Brown method) Melting Pt (deg C): 219.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.21E-011 (Modified Grain method) Subcooled liquid VP: 1.11E-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): 0.001665 log Kow used: 8.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17208 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.24E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.317E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.11 (KowWin est) Log Kaw used: -8.669 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.779 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4534 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4304 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3636 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3657 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -5.2804 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): 1.48E-006 Pa (1.11E-008 mm Hg) Log Koa (Koawin est ): 16.779 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03 Octanol/air (Koa) model: 1.48E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 379.3423 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.301 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.633E+006 Log Koc: 6.213 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 = 3.293 (BCF = 1963) log Kow used: 8.11 (estimated) Volatilization from Water: Henry LC: 5.24E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.385E+007 hours (9.939E+005 days) Half-Life from Model Lake : 2.602E+008 hours (1.084E+007 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00192 0.677 1000 Water 0.697 4.32e+003 1000 Soil 44.2 8.64e+003 1000 Sediment 55.1 3.89e+004 0 Persistence Time: 1.19e+004 hr
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