Try beta.chemspider
Methyl 4-[(7-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoate
CC1CCc2c(sc3c2c(=O)n(cn3)Cc4ccc(cc4)C(=O)OC)C1
InChI=1S/C20H20N2O3S/c1-12-3-8-15-16(9-12)26-18-17(15)19(23)22(11-21-18)10-13-4-6-14(7-5-13)20(24)25-2/h4-7,11-12H,3,8-10H2,1-2H3
DVXWGNFQJHPRQC-UHFFFAOYSA-N
CSID:2071492, http://www.chemspider.com/Chemical-Structure.2071492.html (accessed 13:35, Apr 25, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.17 (Adapted Stein & Brown method) Melting Pt (deg C): 219.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.43E-011 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 2.732 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.044 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.02E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.673E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -8.784 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.584 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9565 Biowin2 (Non-Linear Model) : 0.9895 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4709 (weeks-months) Biowin4 (Primary Survey Model) : 3.7505 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1484 Biowin6 (MITI Non-Linear Model): 0.0192 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3893 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): 1.51E-006 Pa (1.13E-008 mm Hg) Log Koa (Koawin est ): 12.584 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99 Octanol/air (Koa) model: 0.942 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.2056 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.855 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.722E+004 Log Koc: 4.758 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.196E-002 L/mol-sec Kb Half-Life at pH 8: 191.198 days Kb Half-Life at pH 7: 5.235 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.225 (BCF = 167.7) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 4.02E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.796E+007 hours (1.165E+006 days) Half-Life from Model Lake : 3.05E+008 hours (1.271E+007 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 0.0196 1.16 1000 Water 13.6 900 1000 Soil 84.3 1.8e+003 1000 Sediment 2.01 8.1e+003 0 Persistence Time: 1.46e+003 hr
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