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2-[(5-Benzyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-methylphenyl)acetamide
Cc1ccc(cc1)NC(=O)CSc2[nH]c(=O)c(c(n2)C)Cc3ccccc3
InChI=1S/C21H21N3O2S/c1-14-8-10-17(11-9-14)23-19(25)13-27-21-22-15(2)18(20(26)24-21)12-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,23,25)(H,22,24,26)
VURCNTHEWBUEKA-UHFFFAOYSA-N
CSID:1107177, http://www.chemspider.com/Chemical-Structure.1107177.html (accessed 01:43, Jul 4, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.36 (Adapted Stein & Brown method) Melting Pt (deg C): 298.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-016 (Modified Grain method) Subcooled liquid VP: 4.65E-013 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): 6.666 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.7088 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.124E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -14.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.394 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0145 Biowin2 (Non-Linear Model) : 0.9632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1787 (months ) Biowin4 (Primary Survey Model) : 3.3735 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1806 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9196 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): 6.2E-011 Pa (4.65E-013 mm Hg) Log Koa (Koawin est ): 17.394 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.84E+004 Octanol/air (Koa) model: 6.08E+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 = 114.5359 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.121 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 : 5.051E+005 Log Koc: 5.703 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 = 1.814 (BCF = 65.23) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 1.84E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.199E+012 hours (2.583E+011 days) Half-Life from Model Lake : 6.762E+013 hours (2.818E+012 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 0.00352 1.4 1000 Water 10.2 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.491 1.3e+004 0 Persistence Time: 2.61e+003 hr
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