Ethyl 3-amino-2,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CCOC(=O)c1c(c2c(s1)nc(n(c2=O)N)C)C
InChI=1S/C11H13N3O3S/c1-4-17-11(16)8-5(2)7-9(18-8)13-6(3)14(12)10(7)15/h4,12H2,1-3H3
CXBRHOAOLFTBPG-UHFFFAOYSA-N
CSID:589626, http://www.chemspider.com/Chemical-Structure.589626.html (accessed 10:58, Mar 28, 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) = 0.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.95 (Adapted Stein & Brown method) Melting Pt (deg C): 176.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.1E-008 (Modified Grain method) Subcooled liquid VP: 2.29E-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): 8045 log Kow used: 0.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.89e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.667E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.43 (KowWin est) Log Kaw used: -11.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7945 Biowin2 (Non-Linear Model) : 0.9642 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7487 (weeks-months) Biowin4 (Primary Survey Model) : 3.6910 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0617 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7952 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): 0.000305 Pa (2.29E-006 mm Hg) Log Koa (Koawin est ): 11.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00983 Octanol/air (Koa) model: 0.0673 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.262 Mackay model : 0.44 Octanol/air (Koa) model: 0.843 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.0250 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.807 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.351 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 506.7 Log Koc: 2.705 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.43 (estimated) Volatilization from Water: Henry LC: 2.4E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.988E+009 hours (1.662E+008 days) Half-Life from Model Lake : 4.351E+010 hours (1.813E+009 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 4.82e-006 3.08 1000 Water 44.7 900 1000 Soil 55.2 1.8e+003 1000 Sediment 0.088 8.1e+003 0 Persistence Time: 996 hr
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