Try beta.chemspider
2,4-Dimethoxy-5-(trifluoromethyl)aniline
COc1cc(c(cc1C(F)(F)F)N)OC
InChI=1S/C9H10F3NO2/c1-14-7-4-8(15-2)6(13)3-5(7)9(10,11)12/h3-4H,13H2,1-2H3
RCOAFFRLRHZLJG-UHFFFAOYSA-N
CSID:2060221, http://www.chemspider.com/Chemical-Structure.2060221.html (accessed 05:17, Jul 29, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 265.50 (Adapted Stein & Brown method) Melting Pt (deg C): 65.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00498 (Modified Grain method) Subcooled liquid VP: 0.0119 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): 447.8 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 184.11 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.79E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.237E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -5.626 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.826 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1519 Biowin2 (Non-Linear Model) : 0.0387 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9462 (months ) Biowin4 (Primary Survey Model) : 3.3001 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3563 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5643 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): 1.59 Pa (0.0119 mm Hg) Log Koa (Koawin est ): 7.826 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E-006 Octanol/air (Koa) model: 1.64E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.83E-005 Mackay model : 0.000151 Octanol/air (Koa) model: 0.00131 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.7572 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.609 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00011 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 168.7 Log Koc: 2.227 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 = 0.995 (BCF = 9.877) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 5.79E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.504E+004 hours (626.7 days) Half-Life from Model Lake : 1.642E+005 hours (6842 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 0.0984 3.22 1000 Water 24.3 1.44e+003 1000 Soil 75.4 2.88e+003 1000 Sediment 0.126 1.3e+004 0 Persistence Time: 1.31e+003 hr
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