Try beta.chemspider
Ethyl {[3-(4-methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate
CCOC(=O)CSc1nc2c(c3c(s2)CCCC3)c(=O)n1c4ccc(cc4)OC
InChI=1S/C21H22N2O4S2/c1-3-27-17(24)12-28-21-22-19-18(15-6-4-5-7-16(15)29-19)20(25)23(21)13-8-10-14(26-2)11-9-13/h8-11H,3-7,12H2,1-2H3
BDKLYPZPJIESKV-UHFFFAOYSA-N
CSID:912388, http://www.chemspider.com/Chemical-Structure.912388.html (accessed 06:25, 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) = 5.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.38 (Adapted Stein & Brown method) Melting Pt (deg C): 249.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.16E-013 (Modified Grain method) Subcooled liquid VP: 2.54E-010 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): 0.03395 log Kow used: 5.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23722 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.528E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.58 (KowWin est) Log Kaw used: -13.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.683 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1682 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1259 (months ) Biowin4 (Primary Survey Model) : 3.6010 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1575 Biowin6 (MITI Non-Linear Model): 0.0254 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3544 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): 3.39E-008 Pa (2.54E-010 mm Hg) Log Koa (Koawin est ): 18.683 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 88.6 Octanol/air (Koa) model: 1.18E+006 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 = 39.3785 E-12 cm3/molecule-sec Half-Life = 0.272 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.259 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.193E+004 Log Koc: 4.077 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.587E+000 L/mol-sec Kb Half-Life at pH 8: 5.055 days Kb Half-Life at pH 7: 50.545 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.596 (BCF = 3946) log Kow used: 5.58 (estimated) Volatilization from Water: Henry LC: 1.93E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.295E+011 hours (2.623E+010 days) Half-Life from Model Lake : 6.867E+012 hours (2.861E+011 days) Removal In Wastewater Treatment: Total removal: 89.21 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.46 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 3.49e-005 6.52 1000 Water 3.73 1.44e+003 1000 Soil 59.1 2.88e+003 1000 Sediment 37.1 1.3e+004 0 Persistence Time: 4.45e+003 hr
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