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5-Benzyl-2-(isobutylsulfanyl)-6-methyl-4(1H)-pyrimidinone
Cc1c(c(=O)nc([nH]1)SCC(C)C)Cc2ccccc2
InChI=1S/C16H20N2OS/c1-11(2)10-20-16-17-12(3)14(15(19)18-16)9-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,17,18,19)
KHUBJKGBWYNSNZ-UHFFFAOYSA-N
CSID:568558, http://www.chemspider.com/Chemical-Structure.568558.html (accessed 21:03, May 9, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.58 (Adapted Stein & Brown method) Melting Pt (deg C): 216.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-010 (Modified Grain method) Subcooled liquid VP: 1.76E-008 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): 7.376 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.662 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.335E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -9.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.772 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7930 Biowin2 (Non-Linear Model) : 0.7841 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5090 (weeks-months) Biowin4 (Primary Survey Model) : 3.3680 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1605 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0768 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): 2.35E-006 Pa (1.76E-008 mm Hg) Log Koa (Koawin est ): 13.772 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.28 Octanol/air (Koa) model: 14.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.3966 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.218 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): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.867E+005 Log Koc: 5.457 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 = 2.265 (BCF = 184.1) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 2.93E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.394E+008 hours (1.414E+007 days) Half-Life from Model Lake : 3.702E+009 hours (1.543E+008 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 0.00151 1.47 1000 Water 11.3 900 1000 Soil 86.8 1.8e+003 1000 Sediment 1.87 8.1e+003 0 Persistence Time: 1.84e+003 hr
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