8-[2-(2-Hydroxyethoxy)ethyl]-1,3,6,7-tetramethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Cc1c(n2c3c(nc2n1CCOCCO)n(c(=O)n(c3=O)C)C)C
InChI=1S/C15H21N5O4/c1-9-10(2)20-11-12(17(3)15(23)18(4)13(11)22)16-14(20)19(9)5-7-24-8-6-21/h21H,5-8H2,1-4H3
VCARHJWQDYWPCX-UHFFFAOYSA-N
CSID:2414217, http://www.chemspider.com/Chemical-Structure.2414217.html (accessed 12:47, Sep 21, 2023)
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) = 0.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.92 (Adapted Stein & Brown method) Melting Pt (deg C): 258.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.43E-016 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 2407 log Kow used: 0.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6211.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.097E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.59 (KowWin est) Log Kaw used: -17.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.957 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5091 Biowin2 (Non-Linear Model) : 0.0523 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4619 (weeks-months) Biowin4 (Primary Survey Model) : 3.3480 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1614 Biowin6 (MITI Non-Linear Model): 0.0207 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0871 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): 2.12E-011 Pa (1.59E-013 mm Hg) Log Koa (Koawin est ): 17.957 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E+005 Octanol/air (Koa) model: 2.22E+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 = 27.4533 E-12 cm3/molecule-sec Half-Life = 0.390 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.675 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: 0.59 (estimated) Volatilization from Water: Henry LC: 1.05E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.02E+016 hours (4.248E+014 days) Half-Life from Model Lake : 1.112E+017 hours (4.635E+015 days) Removal In Wastewater Treatment: Total removal: 1.86 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 1.41e-005 9.35 1000 Water 43.9 900 1000 Soil 56 1.8e+003 1000 Sediment 0.0876 8.1e+003 0 Persistence Time: 1.01e+003 hr
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