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7-Methoxy-3-{[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl](4-thiomorpholinyl)methyl}-2(1H)-quinolinone
CC(C)(C)n1c(nnn1)C(c2cc3ccc(cc3[nH]c2=O)OC)N4CCSCC4
InChI=1S/C20H26N6O2S/c1-20(2,3)26-18(22-23-24-26)17(25-7-9-29-10-8-25)15-11-13-5-6-14(28-4)12-16(13)21-19(15)27/h5-6,11-12,17H,7-10H2,1-4H3,(H,21,27)
DMVMIDOYGUOXQU-UHFFFAOYSA-N
CSID:569868, http://www.chemspider.com/Chemical-Structure.569868.html (accessed 00:16, May 21, 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) = 1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.17 (Adapted Stein & Brown method) Melting Pt (deg C): 253.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.19E-013 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 220.6 log Kow used: 1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2865.2 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 : 8.68E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.283E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.23 (KowWin est) Log Kaw used: -17.450 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.680 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5031 Biowin2 (Non-Linear Model) : 0.1319 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7039 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0908 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1148 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0879 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): 2.12E-008 Pa (1.59E-010 mm Hg) Log Koa (Koawin est ): 18.680 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 142 Octanol/air (Koa) model: 1.17E+006 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 = 356.7781 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.585 Min 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 : 2.511E+005 Log Koc: 5.400 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 = 0.249 (BCF = 1.773) log Kow used: 1.23 (estimated) Volatilization from Water: Henry LC: 8.68E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.373E+016 hours (5.722E+014 days) Half-Life from Model Lake : 1.498E+017 hours (6.242E+015 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 6.22e-009 0.53 1000 Water 43.4 4.32e+003 1000 Soil 56.5 8.64e+003 1000 Sediment 0.1 3.89e+004 0 Persistence Time: 1.82e+003 hr
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