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1,3-Dimethyl-2,6-dioxo-N-[4-(1-pyrrolidinylcarbonyl)phenyl]-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide
Cn1c(cc(=O)n(c1=O)C)C(=O)Nc2ccc(cc2)C(=O)N3CCCC3
InChI=1S/C18H20N4O4/c1-20-14(11-15(23)21(2)18(20)26)16(24)19-13-7-5-12(6-8-13)17(25)22-9-3-4-10-22/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,24)
QJZPOJMIPJNFLK-UHFFFAOYSA-N
CSID:1239651, http://www.chemspider.com/Chemical-Structure.1239651.html (accessed 22:46, Jun 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.23 (Adapted Stein & Brown method) Melting Pt (deg C): 276.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-014 (Modified Grain method) Subcooled liquid VP: 8.27E-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): 478.2 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 174 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.77E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.373E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -19.558 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.818 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9982 Biowin2 (Non-Linear Model) : 0.9655 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3032 (weeks-months) Biowin4 (Primary Survey Model) : 3.7444 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0239 Biowin6 (MITI Non-Linear Model): 0.0110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3941 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): 1.1E-009 Pa (8.27E-012 mm Hg) Log Koa (Koawin est ): 20.818 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.72E+003 Octanol/air (Koa) model: 1.61E+008 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 = 71.2267 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.802 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 97.9 Log Koc: 1.991 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 = 0.268 (BCF = 1.854) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 6.77E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.633E+018 hours (6.803E+016 days) Half-Life from Model Lake : 1.781E+019 hours (7.421E+017 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 1.75e-009 3.52 1000 Water 37.1 900 1000 Soil 62.8 1.8e+003 1000 Sediment 0.0842 8.1e+003 0 Persistence Time: 1.11e+003 hr
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