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6-Methyl-3-{[{2-methyl-1-[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]propyl}(3-pyridinylmethyl)amino]methyl}-2(1H)-quinolinone
Cc1ccc2c(c1)cc(c(=O)[nH]2)CN(Cc3cccnc3)C(c4nnnn4C(C)(C)C)C(C)C
InChI=1S/C26H33N7O/c1-17(2)23(24-29-30-31-33(24)26(4,5)6)32(15-19-8-7-11-27-14-19)16-21-13-20-12-18(3)9-10-22(20)28-25(21)34/h7-14,17,23H,15-16H2,1-6H3,(H,28,34)
YCXUBYBHPNGTEV-UHFFFAOYSA-N
CSID:2455289, http://www.chemspider.com/Chemical-Structure.2455289.html (accessed 04:59, Jun 1, 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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.51 (Adapted Stein & Brown method) Melting Pt (deg C): 271.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-014 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 105.8 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 333.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.41E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.646E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -17.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.382 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2498 Biowin2 (Non-Linear Model) : 0.0029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3734 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8614 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5387 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1251 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): 1.99E-009 Pa (1.49E-011 mm Hg) Log Koa (Koawin est ): 20.382 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51E+003 Octanol/air (Koa) model: 5.92E+007 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 = 189.6575 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.677 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 1.734E+007 Log Koc: 7.239 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 = 1.453 (BCF = 28.38) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 6.41E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.958E+016 hours (8.159E+014 days) Half-Life from Model Lake : 2.136E+017 hours (8.901E+015 days) Removal In Wastewater Treatment: Total removal: 4.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.20 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 1.7e-008 0.81 1000 Water 8.44 4.32e+003 1000 Soil 91.4 8.64e+003 1000 Sediment 0.146 3.89e+004 0 Persistence Time: 5.84e+003 hr
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