Try beta.chemspider
9-(4-Ethoxyphenyl)-1-methyl-3-[2-(4-morpholinyl)ethyl]-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CCOc1ccc(cc1)N2CCCn3c2nc4c3c(=O)n(c(=O)n4C)CCN5CCOCC5
InChI=1S/C23H30N6O4/c1-3-33-18-7-5-17(6-8-18)27-9-4-10-28-19-20(24-22(27)28)25(2)23(31)29(21(19)30)12-11-26-13-15-32-16-14-26/h5-8H,3-4,9-16H2,1-2H3
IRKJRFHTQAANMQ-UHFFFAOYSA-N
CSID:11123460, http://www.chemspider.com/Chemical-Structure.11123460.html (accessed 18:24, May 12, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 688.27 (Adapted Stein & Brown method) Melting Pt (deg C): 300.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-016 (Modified Grain method) Subcooled liquid VP: 3.44E-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): 5.42 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 211.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.178E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -17.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.737 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0948 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6183 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6833 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2930 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6958 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): 4.59E-011 Pa (3.44E-013 mm Hg) Log Koa (Koawin est ): 20.737 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.54E+004 Octanol/air (Koa) model: 1.34E+008 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 = 339.9611 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.653 Min 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 : 453.3 Log Koc: 2.656 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.473 (BCF = 29.75) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 2.96E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.217E+016 hours (1.757E+015 days) Half-Life from Model Lake : 4.6E+017 hours (1.917E+016 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 4.02e-007 0.755 1000 Water 8.25 4.32e+003 1000 Soil 91.6 8.64e+003 1000 Sediment 0.149 3.89e+004 0 Persistence Time: 5.91e+003 hr
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