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6-[2-(2,6-Difluorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-(isopropylsulfonyl)-1H-imidazo[4,5-b]pyridin-2-amine
O=S(=O)(n4c5cc(c2nc(c1c(F)cccc1F)nc2c3ccccc3)cnc5nc4N)C(C)C
InChI=1S/C24H20F2N6O2S/c1-13(2)35(33,34)32-18-11-15(12-28-22(18)31-24(32)27)21-20(14-7-4-3-5-8-14)29-23(30-21)19-16(25)9-6-10-17(19)26/h3-13H,1-2H3,(H,29,30)(H2,27,28,31)
KICMFRQYQBQZAH-UHFFFAOYSA-N
CSID:9469848, http://www.chemspider.com/Chemical-Structure.9469848.html (accessed 21:22, May 13, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 817.90 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-020 (Modified Grain method) Subcooled liquid VP: 1.06E-016 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): 0.4522 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 313.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.964E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -20.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2135 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1795 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0577 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8497 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5028 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): 1.41E-014 Pa (1.06E-016 mm Hg) Log Koa (Koawin est ): 23.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E+008 Octanol/air (Koa) model: 2.02E+011 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 = 257.0396 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.961 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 : 4.593E+006 Log Koc: 6.662 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 = 2.217 (BCF = 164.6) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 1.83E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.115E+018 hours (2.964E+017 days) Half-Life from Model Lake : 7.761E+019 hours (3.234E+018 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 8.43e-006 0.999 1000 Water 4.3 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 1.05 3.89e+004 0 Persistence Time: 7.92e+003 hr
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