Try beta.chemspider
ethyl 3-(2-isobutoxy-2-oxo-ethyl)-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylate
CCOC(=O)c1c(c2c(s1)ncn(c2=O)CC(=O)OCC(C)C)C
InChI=1S/C16H20N2O5S/c1-5-22-16(21)13-10(4)12-14(24-13)17-8-18(15(12)20)6-11(19)23-7-9(2)3/h8-9H,5-7H2,1-4H3
AKDMFVXBUBWQSE-UHFFFAOYSA-N
CSID:1004867, http://www.chemspider.com/Chemical-Structure.1004867.html (accessed 00:54, May 12, 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.60 (Adapted Stein & Brown method) Melting Pt (deg C): 187.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.05E-009 (Modified Grain method) Subcooled liquid VP: 4E-007 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): 129.8 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1898.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.876E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -9.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.313 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1383 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6466 (weeks-months) Biowin4 (Primary Survey Model) : 4.0026 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5895 Biowin6 (MITI Non-Linear Model): 0.3246 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2452 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): 5.33E-005 Pa (4E-007 mm Hg) Log Koa (Koawin est ): 11.313 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0562 Octanol/air (Koa) model: 0.0505 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.67 Mackay model : 0.818 Octanol/air (Koa) model: 0.801 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.5577 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.518 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): 0.744 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 632.9 Log Koc: 2.801 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.149E-001 L/mol-sec Kb Half-Life at pH 8: 25.473 days Kb Half-Life at pH 7: 254.729 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.800 (BCF = 6.317) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 1.06E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.037E+008 hours (4.32E+006 days) Half-Life from Model Lake : 1.131E+009 hours (4.713E+007 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 0.000391 2.65 1000 Water 24 900 1000 Soil 75.9 1.8e+003 1000 Sediment 0.0874 8.1e+003 0 Persistence Time: 1.39e+003 hr
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