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2-Butyn-1-yl 4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridine-3-carboxylate
CC#CCOC(=O)c1c(nc2c(c1N)c3c(s2)CC(CC3)O)C
InChI=1S/C17H18N2O3S/c1-3-4-7-22-17(21)13-9(2)19-16-14(15(13)18)11-6-5-10(20)8-12(11)23-16/h10,20H,5-8H2,1-2H3,(H2,18,19)
JDTZAGLGBRRCJT-UHFFFAOYSA-N
CSID:171116, http://www.chemspider.com/Chemical-Structure.171116.html (accessed 16:01, Apr 25, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.46 (Adapted Stein & Brown method) Melting Pt (deg C): 214.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-012 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 3.333 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2682.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.75E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.696E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -15.712 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8534 Biowin2 (Non-Linear Model) : 0.9657 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4097 (weeks-months) Biowin4 (Primary Survey Model) : 3.4155 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0884 Biowin6 (MITI Non-Linear Model): 0.0151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1134 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): 1.81E-008 Pa (1.36E-010 mm Hg) Log Koa (Koawin est ): 19.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 165 Octanol/air (Koa) model: 1.18E+007 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 = 242.8897 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) 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 : 4538 Log Koc: 3.657 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.449E+000 L/mol-sec Kb Half-Life at pH 8: 5.537 days Kb Half-Life at pH 7: 55.371 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.354 (BCF = 225.8) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 4.75E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.24E+014 hours (9.335E+012 days) Half-Life from Model Lake : 2.444E+015 hours (1.018E+014 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 3.17e-007 1.06 1000 Water 11 900 1000 Soil 86.6 1.8e+003 1000 Sediment 2.41 8.1e+003 0 Persistence Time: 1.89e+003 hr
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