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4-[(2-Chloro-3-pyridinyl)carbonyl]-1-(diphenylmethyl)piperazin-1-ium
O=C(c1cccnc1Cl)N4CC[NH+](C(c2ccccc2)c3ccccc3)CC4
InChI=1S/C23H22ClN3O/c24-22-20(12-7-13-25-22)23(28)27-16-14-26(15-17-27)21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,21H,14-17H2/p+1
YWYPSBJUMBJCRY-UHFFFAOYSA-O
CSID:5854482, http://www.chemspider.com/Chemical-Structure.5854482.html (accessed 09:07, Aug 1, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.32 (Adapted Stein & Brown method) Melting Pt (deg C): 221.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.53E-011 (Modified Grain method) Subcooled liquid VP: 9.42E-009 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): 7.57 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.057 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.129E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -13.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.405 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4851 Biowin2 (Non-Linear Model) : 0.1050 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6474 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0254 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2633 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8190 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): 1.26E-006 Pa (9.42E-009 mm Hg) Log Koa (Koawin est ): 16.405 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.39 Octanol/air (Koa) model: 6.24E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.3195 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.921 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.278E+006 Log Koc: 6.107 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 = 1.696 (BCF = 49.63) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 1.24E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.347E+011 hours (3.895E+010 days) Half-Life from Model Lake : 1.02E+013 hours (4.249E+011 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 3.44e-007 1.84 1000 Water 6.2 4.32e+003 1000 Soil 93.6 8.64e+003 1000 Sediment 0.232 3.89e+004 0 Persistence Time: 6.8e+003 hr
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