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8-(1-Azepanyl)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)N3CCCCCC3)CC(COc4ccc(cc4)OC)O
InChI=1S/C23H31N5O5/c1-25-20-19(21(30)26(2)23(25)31)28(22(24-20)27-12-6-4-5-7-13-27)14-16(29)15-33-18-10-8-17(32-3)9-11-18/h8-11,16,29H,4-7,12-15H2,1-3H3
COQYIUCMMOAVPQ-UHFFFAOYSA-N
CSID:2397164, http://www.chemspider.com/Chemical-Structure.2397164.html (accessed 19:26, May 19, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 699.40 (Adapted Stein & Brown method) Melting Pt (deg C): 305.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.08E-020 (Modified Grain method) Subcooled liquid VP: 9.83E-017 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): 1.338 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.697 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.186E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -18.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7470 Biowin2 (Non-Linear Model) : 0.4758 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9770 (months ) Biowin4 (Primary Survey Model) : 3.1833 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0184 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2044 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): 1.31E-014 Pa (9.83E-017 mm Hg) Log Koa (Koawin est ): 21.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.29E+008 Octanol/air (Koa) model: 1.51E+009 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 = 103.1354 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.244 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 : 81.6 Log Koc: 1.912 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 = 1.354 (BCF = 22.6) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 1.29E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.708E+016 hours (4.045E+015 days) Half-Life from Model Lake : 1.059E+018 hours (4.413E+016 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 0.00129 2.49 1000 Water 9.28 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.819 1.3e+004 0 Persistence Time: 2.79e+003 hr
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