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N-(4-Methyl-3-{[3-(4-pyrimidinyl)-2-pyridinyl]amino}phenyl)-3-(trifluoromethyl)benzamide
Cc1ccc(cc1Nc2c(cccn2)c3ccncn3)NC(=O)c4cccc(c4)C(F)(F)F
InChI=1S/C24H18F3N5O/c1-15-7-8-18(31-23(33)16-4-2-5-17(12-16)24(25,26)27)13-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)
NESXBRNDMQUVNG-UHFFFAOYSA-N
CSID:13168828, http://www.chemspider.com/Chemical-Structure.13168828.html (accessed 06:43, Apr 24, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.89 (Adapted Stein & Brown method) Melting Pt (deg C): 265.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.3E-014 (Modified Grain method) Subcooled liquid VP: 3.2E-011 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): 0.41 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.029767 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.053E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -17.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.465 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1103 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2148 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9347 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4891 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9809 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): 4.27E-009 Pa (3.2E-011 mm Hg) Log Koa (Koawin est ): 21.465 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 703 Octanol/air (Koa) model: 7.16E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.222E+006 Log Koc: 6.087 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 = 2.513 (BCF = 326.2) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 1.24E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.001E+016 hours (4.171E+014 days) Half-Life from Model Lake : 1.092E+017 hours (4.55E+015 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 1.05e-008 1.28 1000 Water 3.89 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 2.6 3.89e+004 0 Persistence Time: 8.26e+003 hr
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