8-[2-(2-Hydroxyethoxy)ethyl]-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Cc1cn2c3c(=O)[nH]c(=O)n(c3nc2n1CCOCCO)C
InChI=1S/C13H17N5O4/c1-8-7-18-9-10(16(2)13(21)15-11(9)20)14-12(18)17(8)3-5-22-6-4-19/h7,19H,3-6H2,1-2H3,(H,15,20,21)
TWBHVGIQRCKCBD-UHFFFAOYSA-N
CSID:4072869, http://www.chemspider.com/Chemical-Structure.4072869.html (accessed 02:17, Apr 20, 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) = -0.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.94 (Adapted Stein & Brown method) Melting Pt (deg C): 277.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-017 (Modified Grain method) Subcooled liquid VP: 7.96E-015 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): 768.2 log Kow used: -0.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59312 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.35E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.715E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.17 (KowWin est) Log Kaw used: -17.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.580 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4678 Biowin2 (Non-Linear Model) : 0.0441 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5987 (weeks-months) Biowin4 (Primary Survey Model) : 3.4570 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2113 Biowin6 (MITI Non-Linear Model): 0.0371 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2688 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): 1.06E-012 Pa (7.96E-015 mm Hg) Log Koa (Koawin est ): 17.580 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.83E+006 Octanol/air (Koa) model: 9.33E+004 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 = 25.1630 E-12 cm3/molecule-sec Half-Life = 0.425 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.101 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: -0.17 (estimated) Volatilization from Water: Henry LC: 4.35E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.356E+016 hours (9.815E+014 days) Half-Life from Model Lake : 2.57E+017 hours (1.071E+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 0.000134 10.2 1000 Water 46 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 979 hr
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