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N-(5-Methyl-1,2-oxazol-3-yl)-2-[(4-oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetamide
Cc1cc(no1)NC(=O)CSc2[nH]c(=O)cc(n2)c3ccccc3
InChI=1S/C16H14N4O3S/c1-10-7-13(20-23-10)18-15(22)9-24-16-17-12(8-14(21)19-16)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,17,19,21)(H,18,20,22)
MMXLCUXCFDCORK-UHFFFAOYSA-N
CSID:749775, http://www.chemspider.com/Chemical-Structure.749775.html (accessed 08:15, Apr 29, 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) = 0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.44 (Adapted Stein & Brown method) Melting Pt (deg C): 281.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.57E-015 (Modified Grain method) Subcooled liquid VP: 4.45E-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): 2850 log Kow used: 0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5030.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.36E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.038E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.45 (KowWin est) Log Kaw used: -16.749 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.199 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9775 Biowin2 (Non-Linear Model) : 0.9614 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3355 (weeks-months) Biowin4 (Primary Survey Model) : 3.4956 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0334 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5055 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): 5.93E-010 Pa (4.45E-012 mm Hg) Log Koa (Koawin est ): 17.199 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.06E+003 Octanol/air (Koa) model: 3.88E+004 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 = 241.6620 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.531 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 : 8.981E+004 Log Koc: 4.953 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: 0.45 (estimated) Volatilization from Water: Henry LC: 4.36E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.485E+015 hours (1.035E+014 days) Half-Life from Model Lake : 2.711E+016 hours (1.129E+015 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 2.4e-006 0.983 1000 Water 44.6 900 1000 Soil 55.3 1.8e+003 1000 Sediment 0.088 8.1e+003 0 Persistence Time: 998 hr
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