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N-(2-Methyl-6-quinolinyl)-6-(4-morpholinyl)-N'-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
Cc1ccc2cc(ccc2n1)Nc3nc(nc(n3)N4CCOCC4)Nc5ccc(cc5)OC(F)(F)F
InChI=1S/C24H22F3N7O2/c1-15-2-3-16-14-18(6-9-20(16)28-15)30-22-31-21(32-23(33-22)34-10-12-35-13-11-34)29-17-4-7-19(8-5-17)36-24(25,26)27/h2-9,14H,10-13H2,1H3,(H2,29,30,31,32,33)
JTZJJYHXNUGMGV-UHFFFAOYSA-N
CSID:1069234, http://www.chemspider.com/Chemical-Structure.1069234.html (accessed 13:26, May 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) = 6.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.14 (Adapted Stein & Brown method) Melting Pt (deg C): 259.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-013 (Modified Grain method) Subcooled liquid VP: 6.89E-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): 0.002089 log Kow used: 6.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00037297 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.828E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.50 (KowWin est) Log Kaw used: -16.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.820 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8337 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.6746 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2922 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6081 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6626 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): 9.19E-009 Pa (6.89E-011 mm Hg) Log Koa (Koawin est ): 22.820 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 327 Octanol/air (Koa) model: 1.62E+010 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 = 402.3856 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.139 Min 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 : 1.378E+006 Log Koc: 6.139 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 = 3.985 (BCF = 9662) log Kow used: 6.50 (estimated) Volatilization from Water: Henry LC: 1.17E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.116E+015 hours (4.651E+013 days) Half-Life from Model Lake : 1.218E+016 hours (5.073E+014 days) Removal In Wastewater Treatment: Total removal: 93.43 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.66 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 2.59e-008 0.638 1000 Water 0.807 4.32e+003 1000 Soil 55.5 8.64e+003 1000 Sediment 43.7 3.89e+004 0 Persistence Time: 1.42e+004 hr
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