Methyl {3-[(4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-1H-indol-1-yl}acetate
COC(=O)Cn1cc(c2c1cccc2)C=C3C(=O)NC(=S)NC3=O
InChI=1S/C16H13N3O4S/c1-23-13(20)8-19-7-9(10-4-2-3-5-12(10)19)6-11-14(21)17-16(24)18-15(11)22/h2-7H,8H2,1H3,(H2,17,18,21,22,24)
YSDNLSPJOCJXLX-UHFFFAOYSA-N
CSID:739752, http://www.chemspider.com/Chemical-Structure.739752.html (accessed 18:24, Apr 19, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 658.77 (Adapted Stein & Brown method) Melting Pt (deg C): 286.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-015 (Modified Grain method) Subcooled liquid VP: 2.1E-012 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): 192.9 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.341 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.136E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -14.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1786 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4722 (weeks-months) Biowin4 (Primary Survey Model) : 3.9922 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3847 Biowin6 (MITI Non-Linear Model): 0.1100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7321 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): 2.8E-010 Pa (2.1E-012 mm Hg) Log Koa (Koawin est ): 16.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E+004 Octanol/air (Koa) model: 3.59E+003 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 = 166.9364 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.769 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 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 : 503 Log Koc: 2.702 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec Kb Half-Life at pH 8: 37.401 days Kb Half-Life at pH 7: 1.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.695 (BCF = 4.951) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 1.08E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.005E+013 hours (4.186E+011 days) Half-Life from Model Lake : 1.096E+014 hours (4.566E+012 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 0.000971 1.38 1000 Water 26.8 900 1000 Soil 73.1 1.8e+003 1000 Sediment 0.0847 8.1e+003 0 Persistence Time: 1.31e+003 hr
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