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Ethyl 5-methyl-3-(1-naphthylmethyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CCOC(=O)c1c(c2c(s1)ncn(c2=O)Cc3cccc4c3cccc4)C
InChI=1S/C21H18N2O3S/c1-3-26-21(25)18-13(2)17-19(27-18)22-12-23(20(17)24)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,12H,3,11H2,1-2H3
VSQNITFDJYGSPE-UHFFFAOYSA-N
CSID:919463, http://www.chemspider.com/Chemical-Structure.919463.html (accessed 21:17, May 21, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.23 (Adapted Stein & Brown method) Melting Pt (deg C): 235.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.78E-012 (Modified Grain method) Subcooled liquid VP: 1.62E-009 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): 5.273 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9564 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.49E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.291E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -10.514 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.904 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9517 Biowin2 (Non-Linear Model) : 0.9879 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4488 (weeks-months) Biowin4 (Primary Survey Model) : 3.7361 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1211 Biowin6 (MITI Non-Linear Model): 0.0178 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3290 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): 2.16E-007 Pa (1.62E-009 mm Hg) Log Koa (Koawin est ): 13.904 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.9 Octanol/air (Koa) model: 19.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.3138 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.942 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.1E+005 Log Koc: 5.041 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 = 1.912 (BCF = 81.64) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 7.49E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.521E+009 hours (6.336E+007 days) Half-Life from Model Lake : 1.659E+010 hours (6.912E+008 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 0.00447 1.73 1000 Water 12.2 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.68 8.1e+003 0 Persistence Time: 1.75e+003 hr
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