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Pentyl 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]propanoate
CCCCCOC(=O)C(C)n1cnc2c(c1=O)c(cs2)c3ccc(c(c3)C)C
InChI=1S/C22H26N2O3S/c1-5-6-7-10-27-22(26)16(4)24-13-23-20-19(21(24)25)18(12-28-20)17-9-8-14(2)15(3)11-17/h8-9,11-13,16H,5-7,10H2,1-4H3
JTCVVCDHHDEDBK-UHFFFAOYSA-N
CSID:2071315, http://www.chemspider.com/Chemical-Structure.2071315.html (accessed 10:52, Apr 26, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.34 (Adapted Stein & Brown method) Melting Pt (deg C): 226.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.42E-011 (Modified Grain method) Subcooled liquid VP: 4.93E-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): 0.124 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.39044 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.26E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.446E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -7.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.025 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1599 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5531 (weeks-months) Biowin4 (Primary Survey Model) : 3.8392 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2709 Biowin6 (MITI Non-Linear Model): 0.0424 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1626 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): 6.57E-007 Pa (4.93E-009 mm Hg) Log Koa (Koawin est ): 13.025 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.56 Octanol/air (Koa) model: 2.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.9059 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.966 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.664E+005 Log Koc: 5.221 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.709E-002 L/mol-sec Kb Half-Life at pH 8: 216.263 days Kb Half-Life at pH 7: 5.921 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.269 (BCF = 1857) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 3.26E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.585E+006 hours (1.494E+005 days) Half-Life from Model Lake : 3.911E+007 hours (1.63E+006 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 0.0424 1.67 1000 Water 9.88 900 1000 Soil 58.9 1.8e+003 1000 Sediment 31.1 8.1e+003 0 Persistence Time: 1.63e+003 hr
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