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N-Isobutyl-3-(trifluoromethyl)aniline
CC(C)CNc1cccc(c1)C(F)(F)F
InChI=1S/C11H14F3N/c1-8(2)7-15-10-5-3-4-9(6-10)11(12,13)14/h3-6,8,15H,7H2,1-2H3
YODFIDQOGQENSG-UHFFFAOYSA-N
CSID:3899671, http://www.chemspider.com/Chemical-Structure.3899671.html (accessed 10:27, Apr 25, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 221.38 (Adapted Stein & Brown method) Melting Pt (deg C): 18.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.122 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 14.04 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.994 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.50E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.484E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -2.459 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.449 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1100 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0712 (months ) Biowin4 (Primary Survey Model) : 3.1515 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0073 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1225 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): 15.2 Pa (0.114 mm Hg) Log Koa (Koawin est ): 6.449 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E-007 Octanol/air (Koa) model: 6.9E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.13E-006 Mackay model : 1.58E-005 Octanol/air (Koa) model: 5.52E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.8601 E-12 cm3/molecule-sec Half-Life = 0.539 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.463 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.15E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2440 Log Koc: 3.387 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 = 2.369 (BCF = 234) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 8.5E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 11.66 hours Half-Life from Model Lake : 250.7 hours (10.45 days) Removal In Wastewater Treatment: Total removal: 32.09 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.82 percent Total to Air: 2.97 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.441 12.9 1000 Water 10.2 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 2.97 1.3e+004 0 Persistence Time: 1.56e+003 hr
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