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Ethyl 3-amino-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate
CCOC(=O)c1c(c2c(ccnc2s1)N(C)C)N
InChI=1S/C12H15N3O2S/c1-4-17-12(16)10-9(13)8-7(15(2)3)5-6-14-11(8)18-10/h5-6H,4,13H2,1-3H3
KCQNWVUBPWKXLK-UHFFFAOYSA-N
CSID:767351, http://www.chemspider.com/Chemical-Structure.767351.html (accessed 22:07, May 2, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.59 (Adapted Stein & Brown method) Melting Pt (deg C): 168.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-007 (Modified Grain method) Subcooled liquid VP: 5.75E-006 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): 922 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80614 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 : 1.80E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.119E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -12.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.683 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3564 Biowin2 (Non-Linear Model) : 0.3080 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3633 (weeks-months) Biowin4 (Primary Survey Model) : 3.2975 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0911 Biowin6 (MITI Non-Linear Model): 0.0175 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7483 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): 0.000767 Pa (5.75E-006 mm Hg) Log Koa (Koawin est ): 13.683 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00391 Octanol/air (Koa) model: 11.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.124 Mackay model : 0.238 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.1913 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.629 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4135 Log Koc: 3.616 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.493 (BCF = 3.114) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 1.8E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.298E+010 hours (2.208E+009 days) Half-Life from Model Lake : 5.78E+011 hours (2.408E+010 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 2.4e-007 1.26 1000 Water 31.9 900 1000 Soil 68 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.21e+003 hr
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