- Double-bond stereo
7-{(E)-[4-Oxo-2-(3-pyridinylamino)-1,3-thiazol-5(4H)-ylidene]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one
c1cc(cnc1)NC2=NC(=O)/C(=C\c3cc4cc5c(cc4nc3O)OCO5)/S2
InChI=1S/C19H12N4O4S/c24-17-11(4-10-5-14-15(27-9-26-14)7-13(10)22-17)6-16-18(25)23-19(28-16)21-12-2-1-3-20-8-12/h1-8H,9H2,(H,22,24)(H,21,23,25)/b16-6+
HYTBBVVJKLWIHN-OMCISZLKSA-N
CSID:21362623, http://www.chemspider.com/Chemical-Structure.21362623.html (accessed 05:36, Apr 19, 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) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.16 (Adapted Stein & Brown method) Melting Pt (deg C): 266.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-015 (Modified Grain method) Subcooled liquid VP: 2.15E-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): 24.95 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.5131 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.995E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: -25.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5520 Biowin2 (Non-Linear Model) : 0.3311 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9231 (months ) Biowin4 (Primary Survey Model) : 3.3484 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1083 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7745 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): 2.87E-010 Pa (2.15E-012 mm Hg) Log Koa (Koawin est ): 27.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E+004 Octanol/air (Koa) model: 8.26E+014 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 = 242.5375 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 4.96E+005 Log Koc: 5.695 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 = 1.226 (BCF = 16.83) log Kow used: 2.50 (estimated) Volatilization from Water: Henry LC: 2.3E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.042E+023 hours (2.101E+022 days) Half-Life from Model Lake : 5.501E+024 hours (2.292E+023 days) Removal In Wastewater Treatment: Total removal: 3.10 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.99 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 1.01e-014 0.979 1000 Water 14.7 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 0.126 1.3e+004 0 Persistence Time: 2.37e+003 hr
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