2,4,5-Trifluoroaniline
c1c(c(cc(c1F)F)F)N
InChI=1S/C6H4F3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2
QMYVWJVVVMIBMM-UHFFFAOYSA-N
CSID:85675, http://www.chemspider.com/Chemical-Structure.85675.html (accessed 01:48, Mar 19, 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) = 1.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 169.52 (Adapted Stein & Brown method) Melting Pt (deg C): 9.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2887 log Kow used: 1.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19442 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-006 atm-m3/mole Group Method: 4.88E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.073E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.68 (KowWin est) Log Kaw used: -3.907 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.587 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.9862 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5183 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5675 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1854 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3674 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): 193 Pa (1.45 mm Hg) Log Koa (Koawin est ): 5.587 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E-008 Octanol/air (Koa) model: 9.48E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.6E-007 Mackay model : 1.24E-006 Octanol/air (Koa) model: 7.59E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.3624 E-12 cm3/molecule-sec Half-Life = 0.696 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.355 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.01E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 198.3 Log Koc: 2.297 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 = 0.591 (BCF = 3.903) log Kow used: 1.68 (estimated) Volatilization from Water: Henry LC: 4.88E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 15.79 hours Half-Life from Model Lake : 273.9 hours (11.41 days) Removal In Wastewater Treatment: Total removal: 4.55 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 percent Total to Air: 2.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.5 16.7 1000 Water 39.5 4.32e+003 1000 Soil 58.8 8.64e+003 1000 Sediment 0.117 3.89e+004 0 Persistence Time: 782 hr
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