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1-(2-Oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethyl)-4-phenylpiperazin-1-ium
c1ccc(cc1)N2CC[NH+](CC2)CC(=O)Nc3ccccc3C(F)(F)F
InChI=1S/C19H20F3N3O/c20-19(21,22)16-8-4-5-9-17(16)23-18(26)14-24-10-12-25(13-11-24)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,23,26)/p+1
GRYJCQHPZNCGJW-UHFFFAOYSA-O
CSID:1676076, http://www.chemspider.com/Chemical-Structure.1676076.html (accessed 05:59, Jun 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.57 (Adapted Stein & Brown method) Melting Pt (deg C): 201.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-009 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 19.99 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.053 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.731E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -10.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0182 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3414 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6834 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1575 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9763 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): 1.51E-005 Pa (1.13E-007 mm Hg) Log Koa (Koawin est ): 13.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.199 Octanol/air (Koa) model: 11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.878 Mackay model : 0.941 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 198.3013 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.647 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.058E+005 Log Koc: 5.024 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 = 1.473 (BCF = 29.72) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 3.61E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.092E+009 hours (1.288E+008 days) Half-Life from Model Lake : 3.373E+010 hours (1.405E+009 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 9.53e-006 1.29 1000 Water 8.26 4.32e+003 1000 Soil 91.6 8.64e+003 1000 Sediment 0.149 3.89e+004 0 Persistence Time: 5.9e+003 hr
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