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7-[3-(3-Ethylphenoxy)-2-hydroxypropyl]-8-[(3-isopropoxypropyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CCc1cccc(c1)OCC(Cn2c3c(=O)[nH]c(=O)n(c3nc2NCCCOC(C)C)C)O
InChI=1S/C23H33N5O5/c1-5-16-8-6-9-18(12-16)33-14-17(29)13-28-19-20(27(4)23(31)26-21(19)30)25-22(28)24-10-7-11-32-15(2)3/h6,8-9,12,15,17,29H,5,7,10-11,13-14H2,1-4H3,(H,24,25)(H,26,30,31)
KTRUIJZXNHZTNY-UHFFFAOYSA-N
CSID:18480150, http://www.chemspider.com/Chemical-Structure.18480150.html (accessed 18:57, Apr 24, 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) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 755.17 (Adapted Stein & Brown method) Melting Pt (deg C): 331.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.03E-022 (Modified Grain method) Subcooled liquid VP: 1.5E-018 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): 3.667 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.294E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: -20.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.094 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2930 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0670 (months ) Biowin4 (Primary Survey Model) : 3.2046 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3303 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4118 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): 2E-016 Pa (1.5E-018 mm Hg) Log Koa (Koawin est ): 23.094 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.5E+010 Octanol/air (Koa) model: 3.05E+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 = 144.5436 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.888 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 : 30.37 Log Koc: 1.482 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 = 0.948 (BCF = 8.868) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 1.88E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.676E+018 hours (2.782E+017 days) Half-Life from Model Lake : 7.283E+019 hours (3.035E+018 days) Removal In Wastewater Treatment: Total removal: 5.52 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.40 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 0.00154 1.78 1000 Water 11 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.262 1.3e+004 0 Persistence Time: 2.62e+003 hr
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