N-{6-Cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydro-3-quinolinyl}-1-methyl-N-(2-methyl-2-propen-1-yl)-1H-imidazole-4-sulfonamide
CC(=C)CN(C1CC2=C(C=CC(=C2)C#N)N(C1)CC3=CN=CN3C)S(=O)(=O)C4=CN(C=N4)C
InChI=1S/C23H27N7O2S/c1-17(2)11-30(33(31,32)23-14-27(3)16-26-23)20-8-19-7-18(9-24)5-6-22(19)29(12-20)13-21-10-25-15-28(21)4/h5-7,10,14-16,20H,1,8,11-13H2,2-4H3
JNJBXYHGNTUTTK-UHFFFAOYSA-N
CSID:9538218, http://www.chemspider.com/Chemical-Structure.9538218.html (accessed 21:34, Dec 5, 2023)
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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.67 (Adapted Stein & Brown method) Melting Pt (deg C): 285.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-015 (Modified Grain method) Subcooled liquid VP: 2.38E-012 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): 2.561 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.114 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.344E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -13.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.464 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6823 Biowin2 (Non-Linear Model) : 0.3534 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7583 (months ) Biowin4 (Primary Survey Model) : 2.7543 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6448 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4762 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): 3.17E-010 Pa (2.38E-012 mm Hg) Log Koa (Koawin est ): 16.464 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E+003 Octanol/air (Koa) model: 7.14E+003 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 = 236.9870 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.542 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 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 : 1.37E+004 Log Koc: 4.137 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 = 1.465 (BCF = 29.17) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 5.43E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.327E+012 hours (9.694E+010 days) Half-Life from Model Lake : 2.538E+013 hours (1.058E+012 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 0.00207 1.03 1000 Water 12.2 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 0.197 1.3e+004 0 Persistence Time: 2.47e+003 hr
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