Try beta.chemspider
Ethyl [9-(4-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acetate
CCOC(=O)Cn1c(=O)c2c(nc3n2CC(CN3c4ccc(cc4)OC)C)n(c1=O)C
InChI=1S/C21H25N5O5/c1-5-31-16(27)12-26-19(28)17-18(23(3)21(26)29)22-20-24(10-13(2)11-25(17)20)14-6-8-15(30-4)9-7-14/h6-9,13H,5,10-12H2,1-4H3
LGJMDZIMWOESRL-UHFFFAOYSA-N
CSID:4344539, http://www.chemspider.com/Chemical-Structure.4344539.html (accessed 01:12, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.05 (Adapted Stein & Brown method) Melting Pt (deg C): 283.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-015 (Modified Grain method) Subcooled liquid VP: 3.36E-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): 0.8398 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5251 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 : 4.14E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.121E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -13.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.741 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6449 Biowin2 (Non-Linear Model) : 0.7395 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0818 (months ) Biowin4 (Primary Survey Model) : 3.2491 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0798 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7375 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): 4.48E-010 Pa (3.36E-012 mm Hg) Log Koa (Koawin est ): 17.741 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.7E+003 Octanol/air (Koa) model: 1.35E+005 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 = 182.9421 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.702 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 : 214 Log Koc: 2.330 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 = 2.357 (BCF = 227.7) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 4.14E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.924E+012 hours (1.218E+011 days) Half-Life from Model Lake : 3.19E+013 hours (1.329E+012 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 0.00102 1.4 1000 Water 8.66 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.41 1.3e+004 0 Persistence Time: 2.86e+003 hr
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