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N-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetamide
CCCc1cc(=O)nc([nH]1)SCC(=O)NCCN2C(=O)CSC2=O
InChI=1S/C14H18N4O4S2/c1-2-3-9-6-10(19)17-13(16-9)23-7-11(20)15-4-5-18-12(21)8-24-14(18)22/h6H,2-5,7-8H2,1H3,(H,15,20)(H,16,17,19)
HQFWPQIETSDGEJ-UHFFFAOYSA-N
CSID:1836583, http://www.chemspider.com/Chemical-Structure.1836583.html (accessed 21:42, Jun 15, 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) = -0.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 758.75 (Adapted Stein & Brown method) Melting Pt (deg C): 333.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-018 (Modified Grain method) Subcooled liquid VP: 4.35E-015 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): 1047 log Kow used: -0.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8578e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.424E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.78 (KowWin est) Log Kaw used: -19.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.126 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7813 Biowin2 (Non-Linear Model) : 0.6082 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3263 (weeks-months) Biowin4 (Primary Survey Model) : 3.5187 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0101 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1250 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): 5.8E-013 Pa (4.35E-015 mm Hg) Log Koa (Koawin est ): 19.126 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.17E+006 Octanol/air (Koa) model: 3.28E+006 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 = 119.5363 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.074 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 3881 Log Koc: 3.589 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: -0.78 (estimated) Volatilization from Water: Henry LC: 3.04E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.707E+018 hours (1.544E+017 days) Half-Life from Model Lake : 4.044E+019 hours (1.685E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.47e-006 1.97 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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