Ethyl 3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanoate
CCOC(=O)CCn1cnc2c1c(=O)n(c(=O)n2C)C
InChI=1S/C12H16N4O4/c1-4-20-8(17)5-6-16-7-13-10-9(16)11(18)15(3)12(19)14(10)2/h7H,4-6H2,1-3H3
HCJZIYWMZKPFAV-UHFFFAOYSA-N
CSID:626504, http://www.chemspider.com/Chemical-Structure.626504.html (accessed 14:02, Mar 28, 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) = 0.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.43 (Adapted Stein & Brown method) Melting Pt (deg C): 214.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-010 (Modified Grain method) Subcooled liquid VP: 2.25E-008 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): 4198 log Kow used: 0.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1504.6 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 : 1.50E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.915E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.68 (KowWin est) Log Kaw used: -11.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.892 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7883 Biowin2 (Non-Linear Model) : 0.9572 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7200 (weeks-months) Biowin4 (Primary Survey Model) : 3.6723 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3797 Biowin6 (MITI Non-Linear Model): 0.1607 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7518 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): 3E-006 Pa (2.25E-008 mm Hg) Log Koa (Koawin est ): 11.892 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1 Octanol/air (Koa) model: 0.191 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 0.939 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.4492 E-12 cm3/molecule-sec Half-Life = 0.476 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.717 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (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 : 1.020E-001 L/mol-sec Kb Half-Life at pH 8: 78.647 days Kb Half-Life at pH 7: 2.153 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.68 (estimated) Volatilization from Water: Henry LC: 1.5E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.535E+009 hours (2.723E+008 days) Half-Life from Model Lake : 7.129E+010 hours (2.97E+009 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.000114 11.4 1000 Water 43.4 900 1000 Soil 56.5 1.8e+003 1000 Sediment 0.0873 8.1e+003 0 Persistence Time: 1.01e+003 hr
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