Try beta.chemspider
Methyl {1,7-dimethyl-8-[2-(4-morpholinyl)ethyl]-2,4-dioxo-1,2,4,8-tetrahydro-3H-imidazo[2,1-f]purin-3-yl}acetate
Cc1cn2c3c(nc2n1CCN4CCOCC4)n(c(=O)n(c3=O)CC(=O)OC)C
InChI=1S/C18H24N6O5/c1-12-10-23-14-15(20(2)18(27)24(16(14)26)11-13(25)28-3)19-17(23)22(12)5-4-21-6-8-29-9-7-21/h10H,4-9,11H2,1-3H3
YRRAZPFYYCZRAQ-UHFFFAOYSA-N
CSID:11093354, http://www.chemspider.com/Chemical-Structure.11093354.html (accessed 16:28, May 21, 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) = 0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.23 (Adapted Stein & Brown method) Melting Pt (deg C): 278.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.67E-015 (Modified Grain method) Subcooled liquid VP: 6.1E-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): 107.9 log Kow used: 0.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.757E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.14 (KowWin est) Log Kaw used: -17.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2317 Biowin2 (Non-Linear Model) : 0.0238 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1096 (months ) Biowin4 (Primary Survey Model) : 3.1284 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0500 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3526 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): 8.13E-010 Pa (6.1E-012 mm Hg) Log Koa (Koawin est ): 18.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.69E+003 Octanol/air (Koa) model: 3.05E+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 = 157.7741 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.814 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.079E-001 L/mol-sec Kb Half-Life at pH 8: 13.197 days Kb Half-Life at pH 7: 131.972 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.14 (estimated) Volatilization from Water: Henry LC: 2.71E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.339E+016 hours (1.808E+015 days) Half-Life from Model Lake : 4.734E+017 hours (1.972E+016 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 9e-008 1.63 1000 Water 48.5 1.44e+003 1000 Soil 51.4 2.88e+003 1000 Sediment 0.0956 1.3e+004 0 Persistence Time: 1.19e+003 hr
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