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4-Hydroxy-1-isobutyl-N-(2-methyl-4-oxo-3(4H)-quinazolinyl)-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide
Cc1nc2ccccc2c(=O)n1NC(=O)c3c(c4c(n(c3=O)CC(C)C)CCCC4)O
InChI=1S/C23H26N4O4/c1-13(2)12-26-18-11-7-5-9-16(18)20(28)19(23(26)31)21(29)25-27-14(3)24-17-10-6-4-8-15(17)22(27)30/h4,6,8,10,13,28H,5,7,9,11-12H2,1-3H3,(H,25,29)
PLUCTAKCMVOIKC-UHFFFAOYSA-N
CSID:21338411, http://www.chemspider.com/Chemical-Structure.21338411.html (accessed 13:33, Jun 14, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.02 (Adapted Stein & Brown method) Melting Pt (deg C): 309.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-020 (Modified Grain method) Subcooled liquid VP: 5.17E-017 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): 8.769 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4449.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.098E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -18.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.741 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9153 Biowin2 (Non-Linear Model) : 0.6939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3713 (weeks-months) Biowin4 (Primary Survey Model) : 3.5731 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5182 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8394 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): 6.89E-015 Pa (5.17E-017 mm Hg) Log Koa (Koawin est ): 21.741 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.35E+008 Octanol/air (Koa) model: 1.35E+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 = 75.2059 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.707 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 410.669983 E-17 cm3/molecule-sec Half-Life = 0.003 Days (at 7E11 mol/cm3) Half-Life = 4.018 Min 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 : 2927 Log Koc: 3.466 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 = 1.467 (BCF = 29.29) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 2.87E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.193E+017 hours (1.747E+016 days) Half-Life from Model Lake : 4.574E+018 hours (1.906E+017 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 0.00072 0.0657 1000 Water 15.3 900 1000 Soil 84.5 1.8e+003 1000 Sediment 0.23 8.1e+003 0 Persistence Time: 1.49e+003 hr
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