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Methyl 3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxylate
Cc1c(c2c(c(sc2nc1C)C(=O)OC)N)C
InChI=1S/C12H14N2O2S/c1-5-6(2)8-9(13)10(12(15)16-4)17-11(8)14-7(5)3/h13H2,1-4H3
DNCHEHSKQMFCER-UHFFFAOYSA-N
CSID:690443, http://www.chemspider.com/Chemical-Structure.690443.html (accessed 23:16, 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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.30 (Adapted Stein & Brown method) Melting Pt (deg C): 163.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.05E-007 (Modified Grain method) Subcooled liquid VP: 1.08E-005 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): 165.1 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16205 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 : 1.14E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.080E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -10.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.852 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7328 Biowin2 (Non-Linear Model) : 0.9664 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4267 (weeks-months) Biowin4 (Primary Survey Model) : 3.4016 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2783 Biowin6 (MITI Non-Linear Model): 0.0731 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4648 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): 0.00144 Pa (1.08E-005 mm Hg) Log Koa (Koawin est ): 12.852 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00208 Octanol/air (Koa) model: 1.75 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.07 Mackay model : 0.143 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.6256 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3561 Log Koc: 3.552 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.243 (BCF = 17.48) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 1.14E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.126E+008 hours (3.386E+007 days) Half-Life from Model Lake : 8.864E+009 hours (3.693E+008 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 1.03e-005 1.28 1000 Water 15.8 900 1000 Soil 84 1.8e+003 1000 Sediment 0.135 8.1e+003 0 Persistence Time: 1.66e+003 hr
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