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1-(1-{6-Methyl-1-[2-methyl-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazol-3-yl)-2-imidazolidinone
CC1=CC(=C2CCN(C2=N1)C3=C(C=C(C=C3)OC(F)(F)F)C)N4C=CC(=N4)N5CCNC5=O
InChI=1S/C22H21F3N6O2/c1-13-11-15(33-22(23,24)25)3-4-17(13)29-8-5-16-18(12-14(2)27-20(16)29)31-9-6-19(28-31)30-10-7-26-21(30)32/h3-4,6,9,11-12H,5,7-8,10H2,1-2H3,(H,26,32)
XQVNYKVZIKLUST-UHFFFAOYSA-N
CSID:9492036, http://www.chemspider.com/Chemical-Structure.9492036.html (accessed 06:24, May 22, 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) = 5.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.51 (Adapted Stein & Brown method) Melting Pt (deg C): 253.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.7E-013 (Modified Grain method) Subcooled liquid VP: 1.47E-010 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): 0.0383 log Kow used: 5.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8616 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.402E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.31 (KowWin est) Log Kaw used: -18.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0550 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9215 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4767 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3870 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2176 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): 1.96E-008 Pa (1.47E-010 mm Hg) Log Koa (Koawin est ): 23.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 153 Octanol/air (Koa) model: 8.51E+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 = 213.8740 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.600 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 : 1.938E+005 Log Koc: 5.287 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 = 3.390 (BCF = 2457) log Kow used: 5.31 (estimated) Volatilization from Water: Henry LC: 1.44E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.706E+016 hours (3.627E+015 days) Half-Life from Model Lake : 9.497E+017 hours (3.957E+016 days) Removal In Wastewater Treatment: Total removal: 85.36 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.63 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 1.97e-010 1.2 1000 Water 2.33 4.32e+003 1000 Soil 75.7 8.64e+003 1000 Sediment 22 3.89e+004 0 Persistence Time: 1.04e+004 hr
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