4-Oxo-N-(1,3-thiazol-2-yl)-4,5,6,7,8,9-hexahydro-1H-cyclohepta[b]pyridine-3-carboxamide
O=C(\C1=C\N\C2=C(/C1=O)CCCCC2)Nc3nccs3 CopyCopied
InChI=1S/C14H15N3O2S/c18-12-9-4-2-1-3-5-11(9)16-8-10(12)13(19)17-14-15-6-7-20-14/h6-8H,1-5H2,(H,16,18)(H,15,17,19) CopyCopied
CCJDSYBDGNJRNR-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.63 (Adapted Stein & Brown method) Melting Pt (deg C): 212.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-010 (Modified Grain method) Subcooled liquid VP: 2.65E-008 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): 202.6 log Kow used: 2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82585 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.29E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.980E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (KowWin est) Log Kaw used: -16.756 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9806 Biowin2 (Non-Linear Model) : 0.9045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5075 (weeks-months) Biowin4 (Primary Survey Model) : 3.6568 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2502 Biowin6 (MITI Non-Linear Model): 0.0501 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8108 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): 3.53E-006 Pa (2.65E-008 mm Hg) Log Koa (Koawin est ): 18.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.849 Octanol/air (Koa) model: 2.02E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.6526 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.990 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 322.4 Log Koc: 2.508 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 = 0.963 (BCF = 9.179) log Kow used: 2.16 (estimated) Volatilization from Water: Henry LC: 4.29E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.321E+015 hours (9.673E+013 days) Half-Life from Model Lake : 2.533E+016 hours (1.055E+015 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 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 1.87e-010 1.28 1000 Water 20.3 900 1000 Soil 79.6 1.8e+003 1000 Sediment 0.0963 8.1e+003 0 Persistence Time: 1.5e+003 hr
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