Try beta.chemspider
2-Chloro-6-(trifluoromethyl)pyridine
c1cc(nc(c1)Cl)C(F)(F)F
InChI=1S/C6H3ClF3N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H
ADVQMCQMDHBTHJ-UHFFFAOYSA-N
CSID:523600, http://www.chemspider.com/Chemical-Structure.523600.html (accessed 16:55, May 23, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 156.52 (Adapted Stein & Brown method) Melting Pt (deg C): 3.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 471.5 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 614.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.500E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -0.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.341 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1963 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8642 (months ) Biowin4 (Primary Survey Model) : 3.1273 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2215 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7886 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): 360 Pa (2.7 mm Hg) Log Koa (Koawin est ): 3.341 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.33E-009 Octanol/air (Koa) model: 5.38E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.01E-007 Mackay model : 6.67E-007 Octanol/air (Koa) model: 4.31E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0394 E-12 cm3/molecule-sec Half-Life = 271.557 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.84E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 381.5 Log Koc: 2.581 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 = 1.157 (BCF = 14.36) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 0.00287 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.65 hours Half-Life from Model Lake : 131 hours (5.457 days) Removal In Wastewater Treatment: Total removal: 54.27 percent Total biodegradation: 0.06 percent Total sludge adsorption: 1.74 percent Total to Air: 52.47 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 33.5 6.52e+003 1000 Water 36.2 1.44e+003 1000 Soil 30.1 2.88e+003 1000 Sediment 0.263 1.3e+004 0 Persistence Time: 251 hr
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