Try beta.chemspider
Isopropyl 3-(2-chloro-6-fluorobenzyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
Cc1c2c(ncn(c2=O)Cc3c(cccc3Cl)F)sc1C(=O)OC(C)C
InChI=1S/C18H16ClFN2O3S/c1-9(2)25-18(24)15-10(3)14-16(26-15)21-8-22(17(14)23)7-11-12(19)5-4-6-13(11)20/h4-6,8-9H,7H2,1-3H3
MSIODKMPIQMDQS-UHFFFAOYSA-N
CSID:860211, http://www.chemspider.com/Chemical-Structure.860211.html (accessed 09:26, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.88 (Adapted Stein & Brown method) Melting Pt (deg C): 213.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-010 (Modified Grain method) Subcooled liquid VP: 2.32E-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): 0.4828 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.627 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.81E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.432E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -10.808 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0062 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7242 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4920 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0044 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9132 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): 3.09E-006 Pa (2.32E-008 mm Hg) Log Koa (Koawin est ): 15.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.97 Octanol/air (Koa) model: 488 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.2769 E-12 cm3/molecule-sec Half-Life = 0.303 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.638 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.519E+004 Log Koc: 4.401 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.757 (BCF = 571.5) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 3.81E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.054E+009 hours (1.272E+008 days) Half-Life from Model Lake : 3.331E+010 hours (1.388E+009 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 3.33e-005 7.28 1000 Water 3.59 4.32e+003 1000 Soil 91.1 8.64e+003 1000 Sediment 5.33 3.89e+004 0 Persistence Time: 8.57e+003 hr
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