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1-(3-Nitrobenzyl)-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
[O-][N+](=O)c1cccc(c1)C[NH+]3CCN(c2cccc(c2)C(F)(F)F)CC3
InChI=1S/C18H18F3N3O2/c19-18(20,21)15-4-2-5-16(12-15)23-9-7-22(8-10-23)13-14-3-1-6-17(11-14)24(25)26/h1-6,11-12H,7-10,13H2/p+1
RBPKQXBWFFOHPT-UHFFFAOYSA-O
CSID:5332979, http://www.chemspider.com/Chemical-Structure.5332979.html (accessed 08:40, Aug 7, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.42 (Adapted Stein & Brown method) Melting Pt (deg C): 176.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.91E-008 (Modified Grain method) Subcooled liquid VP: 2.23E-006 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): 4.927 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2356 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.88E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.767E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -8.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.791 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6624 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1996 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3618 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5910 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7785 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): 0.000297 Pa (2.23E-006 mm Hg) Log Koa (Koawin est ): 12.791 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0101 Octanol/air (Koa) model: 1.52 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.267 Mackay model : 0.447 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.0235 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.734 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.357 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.404E+005 Log Koc: 5.147 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 = 2.568 (BCF = 369.7) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 6.88E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.627E+007 hours (6.778E+005 days) Half-Life from Model Lake : 1.774E+008 hours (7.394E+006 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 0.000166 3.47 1000 Water 3.84 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 3.07 3.89e+004 0 Persistence Time: 8.29e+003 hr
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