8-(1-Azepanyl)-1,3-dimethyl-7-(2-oxo-2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)N3CCCCCC3)CC(=O)c4ccccc4
InChI=1S/C21H25N5O3/c1-23-18-17(19(28)24(2)21(23)29)26(14-16(27)15-10-6-5-7-11-15)20(22-18)25-12-8-3-4-9-13-25/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3
LZRWUNJOJNESJL-UHFFFAOYSA-N
CSID:560550, http://www.chemspider.com/Chemical-Structure.560550.html (accessed 10:04, Jun 7, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.04 (Adapted Stein & Brown method) Melting Pt (deg C): 278.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.11E-015 (Modified Grain method) Subcooled liquid VP: 5.81E-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): 2.825 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.501 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.678E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -14.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4889 Biowin2 (Non-Linear Model) : 0.0298 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0700 (months ) Biowin4 (Primary Survey Model) : 2.9718 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2218 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7429 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): 7.75E-010 Pa (5.81E-012 mm Hg) Log Koa (Koawin est ): 17.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.87E+003 Octanol/air (Koa) model: 2.24E+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 = 67.6134 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.898 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 : 282.7 Log Koc: 2.451 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 = 1.222 (BCF = 16.66) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 1.04E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.12E+013 hours (4.665E+011 days) Half-Life from Model Lake : 1.221E+014 hours (5.089E+012 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.000151 3.8 1000 Water 9.05 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.978 1.3e+004 0 Persistence Time: 2.84e+003 hr
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