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8-(sec-Butylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CCC(C)Nc1nc2c(n1CCOc3ccccc3)c(=O)[nH]c(=O)n2C
InChI=1S/C18H23N5O3/c1-4-12(2)19-17-20-15-14(16(24)21-18(25)22(15)3)23(17)10-11-26-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,19,20)(H,21,24,25)
AUXOPXDJSQZIPE-UHFFFAOYSA-N
CSID:3102023, http://www.chemspider.com/Chemical-Structure.3102023.html (accessed 17:36, May 16, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.39 (Adapted Stein & Brown method) Melting Pt (deg C): 283.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.22E-015 (Modified Grain method) Subcooled liquid VP: 3.09E-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): 9.054 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0156 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.192E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -14.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.428 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6036 Biowin2 (Non-Linear Model) : 0.5184 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2383 (months ) Biowin4 (Primary Survey Model) : 3.3057 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1737 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1507 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): 4.12E-010 Pa (3.09E-012 mm Hg) Log Koa (Koawin est ): 17.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.28E+003 Octanol/air (Koa) model: 6.58E+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 = 93.0135 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.380 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 : 329.6 Log Koc: 2.518 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 = 1.816 (BCF = 65.45) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 1.7E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.511E+012 hours (2.713E+011 days) Half-Life from Model Lake : 7.103E+013 hours (2.96E+012 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 0.000488 2.76 1000 Water 9.75 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.471 1.3e+004 0 Persistence Time: 2.76e+003 hr
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