Try beta.chemspider
Ethyl 4-(1-methyl-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl)benzoate
CCOC(=O)c1ccc(cc1)N2CCCn3c2nc4c3c(=O)[nH]c(=O)n4C
InChI=1S/C18H19N5O4/c1-3-27-16(25)11-5-7-12(8-6-11)22-9-4-10-23-13-14(19-17(22)23)21(2)18(26)20-15(13)24/h5-8H,3-4,9-10H2,1-2H3,(H,20,24,26)
PATNSSUJBKFBRZ-UHFFFAOYSA-N
CSID:4076076, http://www.chemspider.com/Chemical-Structure.4076076.html (accessed 00:03, Jul 2, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 671.77 (Adapted Stein & Brown method) Melting Pt (deg C): 292.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.94E-016 (Modified Grain method) Subcooled liquid VP: 9.47E-013 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): 5.339 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.613 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 : 3.26E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.049E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -13.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5406 Biowin2 (Non-Linear Model) : 0.4061 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2683 (weeks-months) Biowin4 (Primary Survey Model) : 3.2558 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0144 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9418 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): 1.26E-010 Pa (9.47E-013 mm Hg) Log Koa (Koawin est ): 17.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.38E+004 Octanol/air (Koa) model: 5.19E+004 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 = 99.8413 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.286 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 : 131.2 Log Koc: 2.118 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.823E-004 L/mol-sec Kb Half-Life at pH 8: 32.188 years Kb Half-Life at pH 7: 321.879 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.957 (BCF = 90.58) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 3.26E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.452E+012 hours (1.438E+011 days) Half-Life from Model Lake : 3.765E+013 hours (1.569E+012 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 0.00468 2.57 1000 Water 12 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.77 8.1e+003 0 Persistence Time: 1.78e+003 hr
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