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Ethyl 1-(4-amino-6-oxo-1,6-dihydro-2-pyrimidinyl)-4-piperidinecarboxylate
CCOC(=O)C1CCN(CC1)c2[nH]c(=O)cc(n2)N
InChI=1S/C12H18N4O3/c1-2-19-11(18)8-3-5-16(6-4-8)12-14-9(13)7-10(17)15-12/h7-8H,2-6H2,1H3,(H3,13,14,15,17)
FJMNQPNVUFCYDK-UHFFFAOYSA-N
CSID:21290092, http://www.chemspider.com/Chemical-Structure.21290092.html (accessed 12:53, Jun 3, 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) = 0.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.10 (Adapted Stein & Brown method) Melting Pt (deg C): 221.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.65E-011 (Modified Grain method) Subcooled liquid VP: 9.54E-009 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): 844 log Kow used: 0.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 6.51E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.176E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.05 (KowWin est) Log Kaw used: -14.575 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1589 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7211 (weeks-months) Biowin4 (Primary Survey Model) : 3.9412 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5709 Biowin6 (MITI Non-Linear Model): 0.3056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0496 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): 1.27E-006 Pa (9.54E-009 mm Hg) Log Koa (Koawin est ): 14.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.36 Octanol/air (Koa) model: 104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.2151 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.986 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): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 523.8 Log Koc: 2.719 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.747E-003 L/mol-sec Kb Half-Life at pH 8: 12.575 years Kb Half-Life at pH 7: 125.745 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.05 (estimated) Volatilization from Water: Henry LC: 6.51E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.468E+013 hours (6.115E+011 days) Half-Life from Model Lake : 1.601E+014 hours (6.671E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.23e-007 1.95 1000 Water 45.7 900 1000 Soil 54.2 1.8e+003 1000 Sediment 0.0887 8.1e+003 0 Persistence Time: 983 hr
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