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Ethyl 2-(4-ethyl-1-piperazinyl)-4-(2-furyl)-6-oxo-1,4,5,6-tetrahydro-5-pyrimidinecarboxylate
CCN1CCN(CC1)C2=NC(C(C(=O)N2)C(=O)OCC)c3ccco3
InChI=1S/C17H24N4O4/c1-3-20-7-9-21(10-8-20)17-18-14(12-6-5-11-25-12)13(15(22)19-17)16(23)24-4-2/h5-6,11,13-14H,3-4,7-10H2,1-2H3,(H,18,19,22)
LVURILACPAOGPN-UHFFFAOYSA-N
CSID:2412081, http://www.chemspider.com/Chemical-Structure.2412081.html (accessed 03:18, Jul 5, 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) = 1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.61 (Adapted Stein & Brown method) Melting Pt (deg C): 246.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-012 (Modified Grain method) Subcooled liquid VP: 3.8E-010 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): 401.3 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2344e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.47E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.714E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -17.848 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.248 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7607 Biowin2 (Non-Linear Model) : 0.9315 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2604 (weeks-months) Biowin4 (Primary Survey Model) : 3.4915 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2671 Biowin6 (MITI Non-Linear Model): 0.0628 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4358 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): 5.07E-008 Pa (3.8E-010 mm Hg) Log Koa (Koawin est ): 19.248 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 59.2 Octanol/air (Koa) model: 4.35E+006 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 = 294.9569 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.109 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.219E+004 Log Koc: 4.086 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.249E-005 L/mol-sec Kb Half-Life at pH 8: 675.915 years Kb Half-Life at pH 7: 6759.149 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.380 (BCF = 2.401) log Kow used: 1.40 (estimated) Volatilization from Water: Henry LC: 3.47E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.149E+016 hours (1.312E+015 days) Half-Life from Model Lake : 3.436E+017 hours (1.432E+016 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 1.59e-009 0.87 1000 Water 34.8 900 1000 Soil 65.2 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.15e+003 hr
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