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Ethyl 2-{2,5-dimethyl-3-[(2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CCOC(=O)c1c2c(sc1n3c(cc(c3C)C=C4C(=O)NC(=O)NC4=O)C)CCCC2
InChI=1S/C22H23N3O5S/c1-4-30-21(28)17-14-7-5-6-8-16(14)31-20(17)25-11(2)9-13(12(25)3)10-15-18(26)23-22(29)24-19(15)27/h9-10H,4-8H2,1-3H3,(H2,23,24,26,27,29)
GSXNDIVWWUSWRK-UHFFFAOYSA-N
CSID:1114832, http://www.chemspider.com/Chemical-Structure.1114832.html (accessed 15:23, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 792.83 (Adapted Stein & Brown method) Melting Pt (deg C): 349.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-019 (Modified Grain method) Subcooled liquid VP: 5.13E-016 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): 0.1814 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2137 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.66E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.267E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -20.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.286 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9302 Biowin2 (Non-Linear Model) : 0.9580 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0643 (months ) Biowin4 (Primary Survey Model) : 3.1656 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1824 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4417 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): 6.84E-014 Pa (5.13E-016 mm Hg) Log Koa (Koawin est ): 25.286 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.39E+007 Octanol/air (Koa) model: 4.74E+012 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 = 219.7027 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.584 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 4.421E+004 Log Koc: 4.646 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.878 (BCF = 754.9) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 5.66E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.174E+019 hours (9.056E+017 days) Half-Life from Model Lake : 2.371E+020 hours (9.88E+018 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 1.33e-006 1.07 1000 Water 7.31 1.44e+003 1000 Soil 82.5 2.88e+003 1000 Sediment 10.2 1.3e+004 0 Persistence Time: 3.18e+003 hr
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