2-(1-Piperidinyl)-5-(trifluoromethyl)pyridine
c1cc(ncc1C(F)(F)F)N2CCCCC2
InChI=1S/C11H13F3N2/c12-11(13,14)9-4-5-10(15-8-9)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2
NPDBYABSGKQOKR-UHFFFAOYSA-N
CSID:13000187, http://www.chemspider.com/Chemical-Structure.13000187.html (accessed 16:04, Mar 28, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 259.21 (Adapted Stein & Brown method) Melting Pt (deg C): 63.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00731 (Modified Grain method) Subcooled liquid VP: 0.0165 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): 12.89 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3503.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.718E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -4.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.334 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2423 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7085 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9344 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0843 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4841 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): 2.2 Pa (0.0165 mm Hg) Log Koa (Koawin est ): 8.334 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E-006 Octanol/air (Koa) model: 5.3E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.93E-005 Mackay model : 0.000109 Octanol/air (Koa) model: 0.00422 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.1970 E-12 cm3/molecule-sec Half-Life = 0.343 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.114 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.92E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4207 Log Koc: 3.624 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 = 2.340 (BCF = 218.8) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 1.01E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 881.1 hours (36.71 days) Half-Life from Model Lake : 9739 hours (405.8 days) Removal In Wastewater Treatment: Total removal: 27.87 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.52 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0775 8.23 1000 Water 6.54 4.32e+003 1000 Soil 90.9 8.64e+003 1000 Sediment 2.46 3.89e+004 0 Persistence Time: 4.49e+003 hr
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