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2-{[6,8-Dimethyl-2-(2-methyl-2-propanyl)-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]sulfanyl}-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CC(C)(C)c1nc2c(c(n1)SCC(=O)NCCN3C(=O)CSC3=O)c(=O)n(c(=O)n2C)C
InChI=1S/C19H24N6O5S2/c1-19(2,3)16-21-13-12(15(28)24(5)17(29)23(13)4)14(22-16)31-8-10(26)20-6-7-25-11(27)9-32-18(25)30/h6-9H2,1-5H3,(H,20,26)
ZTVKKPWYSOKBDJ-UHFFFAOYSA-N
CSID:10991492, http://www.chemspider.com/Chemical-Structure.10991492.html (accessed 07:08, May 21, 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) = 0.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 823.47 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-020 (Modified Grain method) Subcooled liquid VP: 7.42E-017 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): 354.9 log Kow used: 0.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1959.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.20E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.583E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.50 (KowWin est) Log Kaw used: -23.765 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5450 Biowin2 (Non-Linear Model) : 0.0548 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8709 (months ) Biowin4 (Primary Survey Model) : 3.2064 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3532 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5059 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): 9.89E-015 Pa (7.42E-017 mm Hg) Log Koa (Koawin est ): 24.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.03E+008 Octanol/air (Koa) model: 4.52E+011 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 = 55.7033 E-12 cm3/molecule-sec Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.304 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 : 35.02 Log Koc: 1.544 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.50 (estimated) Volatilization from Water: Henry LC: 4.2E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.056E+022 hours (1.273E+021 days) Half-Life from Model Lake : 3.334E+023 hours (1.389E+022 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.8e-008 4.61 1000 Water 47.3 1.44e+003 1000 Soil 52.6 2.88e+003 1000 Sediment 0.0948 1.3e+004 0 Persistence Time: 1.21e+003 hr
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