1-(4-Chlorobenzyl)-4-(3-ethoxy-4-methoxybenzyl)piperazine
CCOc1cc(ccc1OC)CN2CCN(CC2)Cc3ccc(cc3)Cl
InChI=1S/C21H27ClN2O2/c1-3-26-21-14-18(6-9-20(21)25-2)16-24-12-10-23(11-13-24)15-17-4-7-19(22)8-5-17/h4-9,14H,3,10-13,15-16H2,1-2H3
ZBNJPKBRCCAPIQ-UHFFFAOYSA-N
CSID:2154334, http://www.chemspider.com/Chemical-Structure.2154334.html (accessed 09:28, Mar 28, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.53 (Adapted Stein & Brown method) Melting Pt (deg C): 190.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.32E-009 (Modified Grain method) Subcooled liquid VP: 4.02E-007 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): 24.36 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.769 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.482E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -11.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2399 Biowin2 (Non-Linear Model) : 0.0137 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5382 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7197 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1010 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6558 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): 5.36E-005 Pa (4.02E-007 mm Hg) Log Koa (Koawin est ): 14.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.056 Octanol/air (Koa) model: 167 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.669 Mackay model : 0.817 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 247.0037 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.520 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.743 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.141E+005 Log Koc: 5.331 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 = 2.241 (BCF = 174.2) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 2.38E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.763E+009 hours (1.985E+008 days) Half-Life from Model Lake : 5.196E+010 hours (2.165E+009 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 1.56e-006 1.04 1000 Water 4.26 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.12 3.89e+004 0 Persistence Time: 7.95e+003 hr
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