- Charge
4-(Diphenylmethyl)-1-methylpiperazin-1-ium
C[NH+]1CCN(CC1)C(c2ccccc2)c3ccccc3
InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3/p+1
UVKZSORBKUEBAZ-UHFFFAOYSA-O
CSID:21240182, http://www.chemspider.com/Chemical-Structure.21240182.html (accessed 12:53, Apr 18, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.93 (Adapted Stein & Brown method) Melting Pt (deg C): 129.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.61E-006 (Modified Grain method) MP (exp database): 105.5 deg C Subcooled liquid VP: 4.67E-005 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): 572.4 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1000 mg/L (25 deg C) Exper. Ref: MERCK INDEX (1996); less than Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 981.06 mg/L Wat Sol (Exper. database match) = 1000.00 Exper. Ref: MERCK INDEX (1996); less than ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.91E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.660E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -8.549 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.519 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4664 Biowin2 (Non-Linear Model) : 0.1650 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1449 (months ) Biowin4 (Primary Survey Model) : 2.8972 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0983 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3581 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): 0.00623 Pa (4.67E-005 mm Hg) Log Koa (Koawin est ): 11.519 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000482 Octanol/air (Koa) model: 0.0811 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0171 Mackay model : 0.0371 Octanol/air (Koa) model: 0.866 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.2948 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0271 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.294E+005 Log Koc: 5.112 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 = 1.583 (BCF = 38.32) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 6.91E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.383E+007 hours (5.762E+005 days) Half-Life from Model Lake : 1.509E+008 hours (6.286E+006 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 0.000354 1.26 1000 Water 10.9 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.254 1.3e+004 0 Persistence Time: 2.65e+003 hr
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