2-[8-(3-Methoxypropyl)-1,6,7-trimethyl-2,4-dioxo-1,2,4,8-tetrahydro-3H-imidazo[2,1-f]purin-3-yl]acetamide
Cc1c(n2c3c(nc2n1CCCOC)n(c(=O)n(c3=O)CC(=O)N)C)C
InChI=1S/C16H22N6O4/c1-9-10(2)22-12-13(18-15(22)20(9)6-5-7-26-4)19(3)16(25)21(14(12)24)8-11(17)23/h5-8H2,1-4H3,(H2,17,23)
OHLOYURAIJFJTL-UHFFFAOYSA-N
CSID:11173901, http://www.chemspider.com/Chemical-Structure.11173901.html (accessed 07:50, Mar 29, 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) = 0.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.92 (Adapted Stein & Brown method) Melting Pt (deg C): 290.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-015 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 229.6 log Kow used: 0.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3692.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.73E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.962E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.06 (KowWin est) Log Kaw used: -18.447 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.507 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5476 Biowin2 (Non-Linear Model) : 0.1536 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1880 (months ) Biowin4 (Primary Survey Model) : 3.3850 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0465 Biowin6 (MITI Non-Linear Model): 0.0085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7878 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): 1.69E-010 Pa (1.27E-012 mm Hg) Log Koa (Koawin est ): 18.507 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E+004 Octanol/air (Koa) model: 7.89E+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 = 23.3293 E-12 cm3/molecule-sec Half-Life = 0.458 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.502 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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.06 (estimated) Volatilization from Water: Henry LC: 8.73E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.275E+017 hours (5.312E+015 days) Half-Life from Model Lake : 1.391E+018 hours (5.795E+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 1.5e-007 11 1000 Water 48.7 1.44e+003 1000 Soil 51.2 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 1.18e+003 hr
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