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Ethyl (9-cyclohexyl-1-methyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl)acetate
O=C1N(c2nc3n(c2C(=O)N1CC(=O)OCC)CCCN3C4CCCCC4)C
InChI=1S/C19H27N5O4/c1-3-28-14(25)12-24-17(26)15-16(21(2)19(24)27)20-18-22(10-7-11-23(15)18)13-8-5-4-6-9-13/h13H,3-12H2,1-2H3
ZPLWSNPTNHOCHR-UHFFFAOYSA-N
CSID:5332742, http://www.chemspider.com/Chemical-Structure.5332742.html (accessed 12:33, Apr 29, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.79 (Adapted Stein & Brown method) Melting Pt (deg C): 263.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.88E-014 (Modified Grain method) Subcooled liquid VP: 4.09E-011 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): 1.181 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.981 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.287E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -11.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.876 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5311 Biowin2 (Non-Linear Model) : 0.3396 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2239 (months ) Biowin4 (Primary Survey Model) : 3.2268 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0823 Biowin6 (MITI Non-Linear Model): 0.0115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0947 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): 5.45E-009 Pa (4.09E-011 mm Hg) Log Koa (Koawin est ): 15.876 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 550 Octanol/air (Koa) model: 1.85E+003 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 = 88.0133 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.458 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 27.97 Log Koc: 1.447 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.741E-001 L/mol-sec Kb Half-Life at pH 8: 13.973 days Kb Half-Life at pH 7: 139.728 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.437 (BCF = 273.3) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 3.82E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.025E+010 hours (1.26E+009 days) Half-Life from Model Lake : 3.3E+011 hours (1.375E+010 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 0.00633 2.92 1000 Water 8.79 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 3.13 1.3e+004 0 Persistence Time: 2.78e+003 hr
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