1-Cycloheptyl-4-(1-naphthylmethyl)piperazine
c1ccc2c(c1)cccc2CN3CCN(CC3)C4CCCCCC4
InChI=1S/C22H30N2/c1-2-4-12-21(11-3-1)24-16-14-23(15-17-24)18-20-10-7-9-19-8-5-6-13-22(19)20/h5-10,13,21H,1-4,11-12,14-18H2
VAIPUWCZQIDYSH-UHFFFAOYSA-N
CSID:1124941, http://www.chemspider.com/Chemical-Structure.1124941.html (accessed 15:46, Apr 20, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.52 (Adapted Stein & Brown method) Melting Pt (deg C): 173.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-008 (Modified Grain method) Subcooled liquid VP: 9.46E-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): 2.924 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.958 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.020E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -8.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.353 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1835 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9769 (months ) Biowin4 (Primary Survey Model) : 2.8065 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2054 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1497 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): 0.000126 Pa (9.46E-007 mm Hg) Log Koa (Koawin est ): 13.353 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0238 Octanol/air (Koa) model: 5.53 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.462 Mackay model : 0.655 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 272.8691 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.223 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.559 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.216E+005 Log Koc: 5.507 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 = 3.356 (BCF = 2271) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 2.02E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.205E+006 hours (2.169E+005 days) Half-Life from Model Lake : 5.678E+007 hours (2.366E+006 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 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 0.00138 0.941 1000 Water 5.19 1.44e+003 1000 Soil 66.7 2.88e+003 1000 Sediment 28.1 1.3e+004 0 Persistence Time: 3.73e+003 hr
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