Try beta.chemspider
7-Hydroxy-5-oxo-N-(1,3-thiazol-2-yl)-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-6-carboxamide
C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)C(=O)NC4=NC=CS4)O
InChI=1S/C16H13N3O3S/c20-13-10-5-1-3-9-4-2-7-19(12(9)10)15(22)11(13)14(21)18-16-17-6-8-23-16/h1,3,5-6,8,20H,2,4,7H2,(H,17,18,21)
NTLLMIRIELGOBW-UHFFFAOYSA-N
CSID:10504383, http://www.chemspider.com/Chemical-Structure.10504383.html (accessed 16:47, Apr 26, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.06 (Adapted Stein & Brown method) Melting Pt (deg C): 256.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.72E-016 (Modified Grain method) Subcooled liquid VP: 2.26E-013 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): 104.3 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 258.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.775E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -17.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.449 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2254 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4524 (weeks-months) Biowin4 (Primary Survey Model) : 3.8472 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1775 Biowin6 (MITI Non-Linear Model): 0.0392 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0059 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): 3.01E-011 Pa (2.26E-013 mm Hg) Log Koa (Koawin est ): 19.449 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96E+004 Octanol/air (Koa) model: 6.9E+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 = 65.7377 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.952 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 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 : 162.2 Log Koc: 2.210 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 = 1.022 (BCF = 10.51) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 1.51E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.015E+015 hours (2.923E+014 days) Half-Life from Model Lake : 7.653E+016 hours (3.189E+015 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 9.19e-006 0.853 1000 Water 19.1 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 1.54e+003 hr
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