Try beta.chemspider
Benzyl 3-{1-[(4-fluorophenyl)amino]-1-oxo-2-propanyl}-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
Cc1c2c(ncn(c2=O)C(C)C(=O)Nc3ccc(cc3)F)sc1C(=O)OCc4ccccc4
InChI=1S/C24H20FN3O4S/c1-14-19-22(33-20(14)24(31)32-12-16-6-4-3-5-7-16)26-13-28(23(19)30)15(2)21(29)27-18-10-8-17(25)9-11-18/h3-11,13,15H,12H2,1-2H3,(H,27,29)
YJJVHXWHVLQRFC-UHFFFAOYSA-N
CSID:3312461, http://www.chemspider.com/Chemical-Structure.3312461.html (accessed 03:38, Apr 27, 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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.65 (Adapted Stein & Brown method) Melting Pt (deg C): 287.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-015 (Modified Grain method) Subcooled liquid VP: 1.99E-012 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): 7.014 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.819 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.148E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -12.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4385 Biowin2 (Non-Linear Model) : 0.0536 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8173 (months ) Biowin4 (Primary Survey Model) : 3.8343 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0775 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0614 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): 2.65E-010 Pa (1.99E-012 mm Hg) Log Koa (Koawin est ): 14.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+004 Octanol/air (Koa) model: 103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.1764 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.363 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.225E+004 Log Koc: 4.915 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.545E-003 L/mol-sec Kb Half-Life at pH 8: 3.356 years Kb Half-Life at pH 7: 33.558 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.310 (BCF = 20.41) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 2.37E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.33E+010 hours (2.221E+009 days) Half-Life from Model Lake : 5.815E+011 hours (2.423E+010 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.34 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 0.044 2.41 1000 Water 16.7 1.44e+003 1000 Soil 83.1 2.88e+003 1000 Sediment 0.177 1.3e+004 0 Persistence Time: 1.73e+003 hr
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