Try beta.chemspider
2-Methyl-4-[4-(trifluoromethyl)phenoxy]aniline
Cc1cc(ccc1N)Oc2ccc(cc2)C(F)(F)F
InChI=1S/C14H12F3NO/c1-9-8-12(6-7-13(9)18)19-11-4-2-10(3-5-11)14(15,16)17/h2-8H,18H2,1H3
XEZSBTYKZOAQQK-UHFFFAOYSA-N
CSID:18950326, http://www.chemspider.com/Chemical-Structure.18950326.html (accessed 16:07, Jul 5, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.15 (Adapted Stein & Brown method) Melting Pt (deg C): 107.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-005 (Modified Grain method) Subcooled liquid VP: 0.000226 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): 2.054 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3516 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.99E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.026E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -4.787 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.427 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0527 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8277 (months ) Biowin4 (Primary Survey Model) : 3.0880 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1057 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3035 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): 0.0301 Pa (0.000226 mm Hg) Log Koa (Koawin est ): 9.427 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96E-005 Octanol/air (Koa) model: 0.000656 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00358 Mackay model : 0.0079 Octanol/air (Koa) model: 0.0499 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.0843 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.964 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00574 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8202 Log Koc: 3.914 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 = 2.875 (BCF = 749.6) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 3.99E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2400 hours (100 days) Half-Life from Model Lake : 2.632E+004 hours (1097 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.56 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0466 1.93 1000 Water 11.1 1.44e+003 1000 Soil 73.7 2.88e+003 1000 Sediment 15.1 1.3e+004 0 Persistence Time: 1.9e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight