Try beta.chemspider
2-Methyl-N-[3-(trifluoromethyl)phenyl]-4-quinolinamine
Cc1cc(c2ccccc2n1)Nc3cccc(c3)C(F)(F)F
InChI=1S/C17H13F3N2/c1-11-9-16(14-7-2-3-8-15(14)21-11)22-13-6-4-5-12(10-13)17(18,19)20/h2-10H,1H3,(H,21,22)
TVXUYBRNZRXMCQ-UHFFFAOYSA-N
CSID:628293, http://www.chemspider.com/Chemical-Structure.628293.html (accessed 08:23, Jul 8, 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) = 4.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.69 (Adapted Stein & Brown method) Melting Pt (deg C): 140.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-006 (Modified Grain method) Subcooled liquid VP: 2.06E-005 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): 0.7037 log Kow used: 4.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7563 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.026E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.95 (KowWin est) Log Kaw used: -7.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.228 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0959 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8084 (months ) Biowin4 (Primary Survey Model) : 2.9603 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1773 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6724 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): 0.00275 Pa (2.06E-005 mm Hg) Log Koa (Koawin est ): 12.228 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00109 Octanol/air (Koa) model: 0.415 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.038 Mackay model : 0.0804 Octanol/air (Koa) model: 0.971 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.3139 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0592 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.472E+005 Log Koc: 5.393 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 = 3.112 (BCF = 1295) log Kow used: 4.95 (estimated) Volatilization from Water: Henry LC: 1.29E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.891E+005 hours (3.288E+004 days) Half-Life from Model Lake : 8.609E+006 hours (3.587E+005 days) Removal In Wastewater Treatment: Total removal: 76.05 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.39 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 0.00441 1.15 1000 Water 6.86 1.44e+003 1000 Soil 74.4 2.88e+003 1000 Sediment 18.8 1.3e+004 0 Persistence Time: 3.11e+003 hr
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