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N-(4-Fluorophenyl)-2-{[5-(2-hydroxyethyl)-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl]sulfanyl}acetamide
Cc1c(c(=O)[nH]c(n1)SCC(=O)Nc2ccc(cc2)F)CCO
InChI=1S/C15H16FN3O3S/c1-9-12(6-7-20)14(22)19-15(17-9)23-8-13(21)18-11-4-2-10(16)3-5-11/h2-5,20H,6-8H2,1H3,(H,18,21)(H,17,19,22)
SMIROMQKEZRGCJ-UHFFFAOYSA-N
CSID:20519610, http://www.chemspider.com/Chemical-Structure.20519610.html (accessed 09:48, May 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) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 661.05 (Adapted Stein & Brown method) Melting Pt (deg C): 287.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-018 (Modified Grain method) Subcooled liquid VP: 1.69E-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): 1067 log Kow used: 0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51533 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.529E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (KowWin est) Log Kaw used: -17.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.300 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3560 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0982 (months ) Biowin4 (Primary Survey Model) : 3.9148 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3218 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5502 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): 2.25E-013 Pa (1.69E-015 mm Hg) Log Koa (Koawin est ): 18.300 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33E+007 Octanol/air (Koa) model: 4.9E+005 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 = 45.4006 E-12 cm3/molecule-sec Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.827 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 265.6 Log Koc: 2.424 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: 0.98 (estimated) Volatilization from Water: Henry LC: 1.17E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.191E+015 hours (3.83E+014 days) Half-Life from Model Lake : 1.003E+017 hours (4.178E+015 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.00136 2.24 1000 Water 43.5 1.44e+003 1000 Soil 56.4 2.88e+003 1000 Sediment 0.0928 1.3e+004 0 Persistence Time: 1.27e+003 hr
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