8-(2-Ethylphenyl)-3-(3-hydroxypropyl)-1,6,7-trimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
CCc1ccccc1n2c(c(n3c2nc4c3c(=O)n(c(=O)n4C)CCCO)C)C
InChI=1S/C21H25N5O3/c1-5-15-9-6-7-10-16(15)25-13(2)14(3)26-17-18(22-20(25)26)23(4)21(29)24(19(17)28)11-8-12-27/h6-7,9-10,27H,5,8,11-12H2,1-4H3
BILYQIYRVNHCPF-UHFFFAOYSA-N
CSID:4151049, http://www.chemspider.com/Chemical-Structure.4151049.html (accessed 20:09, Jun 6, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.06 (Adapted Stein & Brown method) Melting Pt (deg C): 295.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.62E-019 (Modified Grain method) Subcooled liquid VP: 4.79E-016 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): 2.73 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.469 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.784E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -19.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.646 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8825 Biowin2 (Non-Linear Model) : 0.5638 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2629 (weeks-months) Biowin4 (Primary Survey Model) : 3.2025 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0911 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3594 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): 6.39E-014 Pa (4.79E-016 mm Hg) Log Koa (Koawin est ): 22.646 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.7E+007 Octanol/air (Koa) model: 1.09E+010 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 = 20.9624 E-12 cm3/molecule-sec Half-Life = 0.510 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.123 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 : 159.7 Log Koc: 2.203 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 = 1.431 (BCF = 26.96) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 2.25E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.168E+017 hours (2.153E+016 days) Half-Life from Model Lake : 5.638E+018 hours (2.349E+017 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 6.78e-005 12.2 1000 Water 11.4 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.08 8.1e+003 0 Persistence Time: 1.85e+003 hr
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