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3-Amino-N-(4-ethoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CCOc1ccc(cc1)NC(=O)c2c(c3c(cc(nc3s2)C)C)N
InChI=1S/C18H19N3O2S/c1-4-23-13-7-5-12(6-8-13)21-17(22)16-15(19)14-10(2)9-11(3)20-18(14)24-16/h5-9H,4,19H2,1-3H3,(H,21,22)
YMEOUKHACVMFLV-UHFFFAOYSA-N
CSID:641645, http://www.chemspider.com/Chemical-Structure.641645.html (accessed 23:29, Jul 5, 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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.57 (Adapted Stein & Brown method) Melting Pt (deg C): 241.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-012 (Modified Grain method) Subcooled liquid VP: 7.33E-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): 4.649 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.338 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.228E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -15.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8026 Biowin2 (Non-Linear Model) : 0.9127 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0477 (months ) Biowin4 (Primary Survey Model) : 3.3922 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0344 Biowin6 (MITI Non-Linear Model): 0.0092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1059 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): 9.77E-008 Pa (7.33E-010 mm Hg) Log Koa (Koawin est ): 19.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.7 Octanol/air (Koa) model: 1.1E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.6946 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.590 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.297E+004 Log Koc: 4.113 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 = 2.164 (BCF = 145.8) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 2.87E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.769E+014 hours (1.571E+013 days) Half-Life from Model Lake : 4.112E+015 hours (1.713E+014 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 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 2.66e-008 1.18 1000 Water 8.85 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.33 1.3e+004 0 Persistence Time: 2.87e+003 hr
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