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N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetamide
O=C/2/N=C(/SCC(=O)NCCc1ccc(OC)c(OC)c1)N\C(=C\2)CCC
InChI=1S/C19H25N3O4S/c1-4-5-14-11-17(23)22-19(21-14)27-12-18(24)20-9-8-13-6-7-15(25-2)16(10-13)26-3/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,20,24)(H,21,22,23)
FPPBFTSSNMLTAE-UHFFFAOYSA-N
CSID:5845858, http://www.chemspider.com/Chemical-Structure.5845858.html (accessed 03:33, Jul 6, 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) = 1.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 670.72 (Adapted Stein & Brown method) Melting Pt (deg C): 292.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-015 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 183.4 log Kow used: 1.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 218.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.005E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.49 (KowWin est) Log Kaw used: -15.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.339 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0898 Biowin2 (Non-Linear Model) : 0.9946 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0887 (months ) Biowin4 (Primary Survey Model) : 3.5741 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2386 Biowin6 (MITI Non-Linear Model): 0.0390 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0079 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): 1.35E-010 Pa (1.01E-012 mm Hg) Log Koa (Koawin est ): 17.339 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E+004 Octanol/air (Koa) model: 5.36E+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 = 150.1171 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.855 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 : 1.236E+005 Log Koc: 5.092 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 = 0.450 (BCF = 2.817) log Kow used: 1.49 (estimated) Volatilization from Water: Henry LC: 3.46E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.348E+014 hours (1.395E+013 days) Half-Life from Model Lake : 3.652E+015 hours (1.522E+014 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 6.06e-005 1.6 1000 Water 34.8 1.44e+003 1000 Soil 65.1 2.88e+003 1000 Sediment 0.089 1.3e+004 0 Persistence Time: 1.49e+003 hr
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