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1-[2-Oxo-2-(4-pentylphenyl)ethyl]-4-[5-(trifluoromethyl)-2-pyridiniumyl]piperazin-1-ium
FC(F)(F)c1ccc([nH+]c1)N2CC[NH+](CC2)CC(=O)c3ccc(cc3)CCCCC
InChI=1S/C23H28F3N3O/c1-2-3-4-5-18-6-8-19(9-7-18)21(30)17-28-12-14-29(15-13-28)22-11-10-20(16-27-22)23(24,25)26/h6-11,16H,2-5,12-15,17H2,1H3/p+2
WHHRNCWTVFLJHP-UHFFFAOYSA-P
CSID:5525810, http://www.chemspider.com/Chemical-Structure.5525810.html (accessed 23:44, Jul 6, 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.46 (Adapted Stein & Brown method) Melting Pt (deg C): 196.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-009 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 0.101 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.866 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.738E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -9.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.267 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3677 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2364 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5517 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2903 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6276 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): 2.71E-005 Pa (2.03E-007 mm Hg) Log Koa (Koawin est ): 16.267 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.111 Octanol/air (Koa) model: 4.54E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.8 Mackay model : 0.899 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.5483 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.988 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.121E+005 Log Koc: 5.615 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 = 3.301 (BCF = 1998) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 2.58E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.648E+008 hours (1.937E+007 days) Half-Life from Model Lake : 5.07E+009 hours (2.113E+008 days) Removal In Wastewater Treatment: Total removal: 93.06 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 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 1.71e-005 3.98 1000 Water 0.93 4.32e+003 1000 Soil 57.1 8.64e+003 1000 Sediment 41.9 3.89e+004 0 Persistence Time: 1.38e+004 hr
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