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2-{[2-(Diethylamino)ethyl]sulfanyl}-6-hydroxy-5-pentyl-4(3H)-pyrimidinone
CCCCCc1c(=O)[nH]c(nc1O)SCCN(CC)CC
InChI=1S/C15H27N3O2S/c1-4-7-8-9-12-13(19)16-15(17-14(12)20)21-11-10-18(5-2)6-3/h4-11H2,1-3H3,(H2,16,17,19,20)
CQQVNEWOSMUDET-UHFFFAOYSA-N
CSID:1292122, http://www.chemspider.com/Chemical-Structure.1292122.html (accessed 10:31, May 22, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.77 (Adapted Stein & Brown method) Melting Pt (deg C): 246.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.14E-015 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 50.57 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 382.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.377E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -14.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.772 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8704 Biowin2 (Non-Linear Model) : 0.8795 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6558 (weeks-months) Biowin4 (Primary Survey Model) : 3.7114 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3791 Biowin6 (MITI Non-Linear Model): 0.1214 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0224 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): 1.4E-010 Pa (1.05E-012 mm Hg) Log Koa (Koawin est ): 16.772 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E+004 Octanol/air (Koa) model: 1.45E+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 = 139.0828 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.923 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 : 1498 Log Koc: 3.175 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 = 1.379 (BCF = 23.96) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 2.07E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.008E+012 hours (2.087E+011 days) Half-Life from Model Lake : 5.463E+013 hours (2.276E+012 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 0.00224 1.71 1000 Water 14.6 900 1000 Soil 85.2 1.8e+003 1000 Sediment 0.175 8.1e+003 0 Persistence Time: 1.68e+003 hr
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