Try beta.chemspider
Pentyl [3,7-dimethyl-8-(4-morpholinyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]acetate
CCCCCOC(=O)Cn1c(=O)c2c(nc(n2C)N3CCOCC3)n(c1=O)C
InChI=1S/C18H27N5O5/c1-4-5-6-9-28-13(24)12-23-16(25)14-15(21(3)18(23)26)19-17(20(14)2)22-7-10-27-11-8-22/h4-12H2,1-3H3
RCSSFRNDLJVBJN-UHFFFAOYSA-N
CSID:2357358, http://www.chemspider.com/Chemical-Structure.2357358.html (accessed 17:28, May 23, 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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.88 (Adapted Stein & Brown method) Melting Pt (deg C): 263.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.81E-014 (Modified Grain method) Subcooled liquid VP: 4.07E-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): 64.35 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 299.82 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 : 5.75E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.892E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -13.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.639 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2902 Biowin2 (Non-Linear Model) : 0.0905 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5048 (weeks-months) Biowin4 (Primary Survey Model) : 3.4804 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1292 Biowin6 (MITI Non-Linear Model): 0.0150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2307 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): 5.43E-009 Pa (4.07E-011 mm Hg) Log Koa (Koawin est ): 15.639 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 553 Octanol/air (Koa) model: 1.07E+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 = 119.6800 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.072 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 : 4.872E-001 L/mol-sec Kb Half-Life at pH 8: 16.466 days Kb Half-Life at pH 7: 164.658 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.849 (BCF = 7.065) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 5.75E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.02E+012 hours (8.415E+010 days) Half-Life from Model Lake : 2.203E+013 hours (9.181E+011 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 0.000218 2.14 1000 Water 22.9 900 1000 Soil 77 1.8e+003 1000 Sediment 0.0893 8.1e+003 0 Persistence Time: 1.42e+003 hr
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