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2-[(4-Cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
Cc1cc(n2c3ccccc3nc2c1C#N)SCC(=O)Nc4c(n(n(c4=O)c5ccccc5)C)C
InChI=1S/C26H22N6O2S/c1-16-13-23(31-21-12-8-7-11-20(21)28-25(31)19(16)14-27)35-15-22(33)29-24-17(2)30(3)32(26(24)34)18-9-5-4-6-10-18/h4-13H,15H2,1-3H3,(H,29,33)
GSKPDXZZUWFFGX-UHFFFAOYSA-N
CSID:578804, http://www.chemspider.com/Chemical-Structure.578804.html (accessed 09:20, Jul 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 803.47 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.12E-020 (Modified Grain method) Subcooled liquid VP: 2.62E-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): 0.08388 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82.917 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.31E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.876E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -18.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.783 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2177 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9433 (months ) Biowin4 (Primary Survey Model) : 3.2281 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3513 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9728 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): 3.49E-014 Pa (2.62E-016 mm Hg) Log Koa (Koawin est ): 21.783 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.59E+007 Octanol/air (Koa) model: 1.49E+009 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 = 42.8361 E-12 cm3/molecule-sec Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.996 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 1.415E+005 Log Koc: 5.151 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 = 1.705 (BCF = 50.75) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 5.31E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.422E+017 hours (1.009E+016 days) Half-Life from Model Lake : 2.642E+018 hours (1.101E+017 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 0.000285 4.8 1000 Water 10.2 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.341 1.3e+004 0 Persistence Time: 2.72e+003 hr
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