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1-(4-Methylbenzyl)-4-{(Z)-[1-(2-naphthyl)ethylidene]amino}piperazin-1-ium
N(=C(\c2cc1ccccc1cc2)C)\N3CC[NH+](CC3)Cc4ccc(cc4)C
InChI=1S/C24H27N3/c1-19-7-9-21(10-8-19)18-26-13-15-27(16-14-26)25-20(2)23-12-11-22-5-3-4-6-24(22)17-23/h3-12,17H,13-16,18H2,1-2H3/p+1/b25-20-
DMMLDILUVGUVPG-QQTULTPQSA-O
CSID:5871582, http://www.chemspider.com/Chemical-Structure.5871582.html (accessed 23:12, Apr 25, 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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.65 (Adapted Stein & Brown method) Melting Pt (deg C): 202.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.47E-010 (Modified Grain method) Subcooled liquid VP: 7.09E-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): 0.06341 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6058 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.025E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -9.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.099 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4268 Biowin2 (Non-Linear Model) : 0.0238 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0795 (months ) Biowin4 (Primary Survey Model) : 2.9754 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2808 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2272 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): 9.45E-006 Pa (7.09E-008 mm Hg) Log Koa (Koawin est ): 15.099 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.317 Octanol/air (Koa) model: 308 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.92 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.5147 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.748 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.012E+007 Log Koc: 7.005 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 = 3.758 (BCF = 5730) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 1.2E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.225E+007 hours (3.844E+006 days) Half-Life from Model Lake : 1.006E+009 hours (4.193E+007 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.25 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 0.00058 1.5 1000 Water 3.01 1.44e+003 1000 Soil 53.8 2.88e+003 1000 Sediment 43.2 1.3e+004 0 Persistence Time: 4.8e+003 hr
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