1-(3-Cyclohexen-1-ylmethyl)-4-(3-ethoxy-4-methoxybenzyl)piperazine
CCOc1cc(ccc1OC)CN2CCN(CC2)CC3CCC=CC3
InChI=1S/C21H32N2O2/c1-3-25-21-15-19(9-10-20(21)24-2)17-23-13-11-22(12-14-23)16-18-7-5-4-6-8-18/h4-5,9-10,15,18H,3,6-8,11-14,16-17H2,1-2H3
QLXLBFIIBKDILA-UHFFFAOYSA-N
CSID:2154613, http://www.chemspider.com/Chemical-Structure.2154613.html (accessed 06:22, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.99 (Adapted Stein & Brown method) Melting Pt (deg C): 171.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.6E-008 (Modified Grain method) Subcooled liquid VP: 1.82E-006 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): 25.48 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.328 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.44E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.962E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -9.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4368 Biowin2 (Non-Linear Model) : 0.1380 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8120 (months ) Biowin4 (Primary Survey Model) : 2.9289 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1396 Biowin6 (MITI Non-Linear Model): 0.0233 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3061 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): 0.000243 Pa (1.82E-006 mm Hg) Log Koa (Koawin est ): 13.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0124 Octanol/air (Koa) model: 7.28 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.309 Mackay model : 0.497 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 311.0511 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.758 Min Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.403 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.322E+005 Log Koc: 5.121 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 = 2.390 (BCF = 245.5) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 8.44E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.288E+008 hours (5.365E+006 days) Half-Life from Model Lake : 1.405E+009 hours (5.853E+007 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 6.17e-005 0.516 1000 Water 8.5 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.61 1.3e+004 0 Persistence Time: 2.92e+003 hr
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