Try beta.chemspider
1-[2-(Trifluoromethyl)benzyl]piperazine
c1ccc(c(c1)CN2CCNCC2)C(F)(F)F
InChI=1S/C12H15F3N2/c13-12(14,15)11-4-2-1-3-10(11)9-17-7-5-16-6-8-17/h1-4,16H,5-9H2
MJBOPIADUICXHW-UHFFFAOYSA-N
CSID:2289569, http://www.chemspider.com/Chemical-Structure.2289569.html (accessed 06:30, Jun 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.61 (Adapted Stein & Brown method) Melting Pt (deg C): 89.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000659 (Modified Grain method) Subcooled liquid VP: 0.00274 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): 4313 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8467.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.911E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -6.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.938 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0594 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9161 (months ) Biowin4 (Primary Survey Model) : 2.9762 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0421 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9306 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): 0.365 Pa (0.00274 mm Hg) Log Koa (Koawin est ): 8.938 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.21E-006 Octanol/air (Koa) model: 0.000213 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000297 Mackay model : 0.000657 Octanol/air (Koa) model: 0.0167 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.3962 E-12 cm3/molecule-sec Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.450 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000477 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.969E+004 Log Koc: 4.294 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 = 0.904 (BCF = 8.015) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 3.39E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.699E+005 hours (1.125E+004 days) Half-Life from Model Lake : 2.945E+006 hours (1.227E+005 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 0.021 4.9 1000 Water 22.2 1.44e+003 1000 Soil 77.7 2.88e+003 1000 Sediment 0.0969 1.3e+004 0 Persistence Time: 1.83e+003 hr
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