Isopropyl [5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]acetate
O=C(OC(C)C)CN2/C=N\c1scc(c1C2=O)c3ccc(cc3)CC CopyCopied
InChI=1S/C19H20N2O3S/c1-4-13-5-7-14(8-6-13)15-10-25-18-17(15)19(23)21(11-20-18)9-16(22)24-12(2)3/h5-8,10-12H,4,9H2,1-3H3 CopyCopied
OVLMSSXZGQZZCK-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
thieno[2,3-d]pyrimidine-3(4H)-acetic acid, 5-(4-ethylphenyl)-4-oxo-, 1-methylethyl ester
[5-(4-Ethyl-phenyl)-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-acetic acid isopropyl
methylethyl 2-[5-(4-ethylphenyl)-4-oxo-3-hydrothiopheno[2,3-d]pyrimidin-3-yl]acetate
BAS 05167118 [DBID]
ZINC00790712 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.53 (Adapted Stein & Brown method) Melting Pt (deg C): 210.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.09E-010 (Modified Grain method) Subcooled liquid VP: 3.77E-008 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): 4.545 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.883 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.220E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -8.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.783 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0169 Biowin2 (Non-Linear Model) : 0.9950 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4226 (weeks-months) Biowin4 (Primary Survey Model) : 3.6993 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1179 Biowin6 (MITI Non-Linear Model): 0.0221 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4761 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): 5.03E-006 Pa (3.77E-008 mm Hg) Log Koa (Koawin est ): 11.783 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.597 Octanol/air (Koa) model: 0.149 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.979 Octanol/air (Koa) model: 0.923 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.4361 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.999 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.839E+004 Log Koc: 4.453 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.315E-001 L/mol-sec Kb Half-Life at pH 8: 18.590 days Kb Half-Life at pH 7: 185.901 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.091 (BCF = 123.3) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 1.68E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.58E+006 hours (2.741E+005 days) Half-Life from Model Lake : 7.178E+007 hours (2.991E+006 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 0.0257 1.72 1000 Water 13.6 900 1000 Soil 85 1.8e+003 1000 Sediment 1.31 8.1e+003 0 Persistence Time: 1.48e+003 hr
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