2-[4-(Trifluoromethyl)phenyl]ethanamine
c1cc(ccc1CCN)C(F)(F)F
InChI=1S/C9H10F3N/c10-9(11,12)8-3-1-7(2-4-8)5-6-13/h1-4H,5-6,13H2
HMFOBPNVAAAACP-UHFFFAOYSA-N
CSID:1511057, http://www.chemspider.com/Chemical-Structure.1511057.html (accessed 20:13, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 209.58 (Adapted Stein & Brown method) Melting Pt (deg C): 26.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.199 (Modified Grain method) Subcooled liquid VP: 0.205 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): 5480 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 294.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.06E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.039E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -3.540 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.840 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3456 Biowin2 (Non-Linear Model) : 0.0251 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2177 (months ) Biowin4 (Primary Survey Model) : 3.2751 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2613 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5359 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): 27.3 Pa (0.205 mm Hg) Log Koa (Koawin est ): 5.840 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1E-007 Octanol/air (Koa) model: 1.7E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.96E-006 Mackay model : 8.78E-006 Octanol/air (Koa) model: 1.36E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.8067 E-12 cm3/molecule-sec Half-Life = 0.835 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.022 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.37E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5120 Log Koc: 3.709 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 = 1.072 (BCF = 11.79) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 7.06E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 115.5 hours (4.811 days) Half-Life from Model Lake : 1375 hours (57.29 days) Removal In Wastewater Treatment: Total removal: 3.02 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.53 percent Total to Air: 0.39 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.725 20 1000 Water 24.1 1.44e+003 1000 Soil 75.1 2.88e+003 1000 Sediment 0.145 1.3e+004 0 Persistence Time: 1.16e+003 hr
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