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8-[(2-Aminoethyl)amino]-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)NCCN)CC(COc3ccccc3)O
InChI=1S/C17H22N6O4/c1-22-14-13(15(25)21-17(22)26)23(16(20-14)19-8-7-18)9-11(24)10-27-12-5-3-2-4-6-12/h2-6,11,24H,7-10,18H2,1H3,(H,19,20)(H,21,25,26)
MHGZASNZECGFEF-UHFFFAOYSA-N
CSID:2952770, http://www.chemspider.com/Chemical-Structure.2952770.html (accessed 20:18, Apr 25, 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) = -0.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.26 (Adapted Stein & Brown method) Melting Pt (deg C): 311.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-020 (Modified Grain method) Subcooled liquid VP: 4.06E-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): 295.1 log Kow used: -0.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47602 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.82E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.157E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.16 (KowWin est) Log Kaw used: -22.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9081 Biowin2 (Non-Linear Model) : 0.8870 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3851 (weeks-months) Biowin4 (Primary Survey Model) : 3.4539 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0188 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6459 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): 5.41E-015 Pa (4.06E-017 mm Hg) Log Koa (Koawin est ): 22.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.54E+008 Octanol/air (Koa) model: 8.61E+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 = 119.9989 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.070 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 : 13.81 Log Koc: 1.140 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 = 0.500 (BCF = 3.162) log Kow used: -0.16 (estimated) Volatilization from Water: Henry LC: 4.82E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.35E+021 hours (9.793E+019 days) Half-Life from Model Lake : 2.564E+022 hours (1.068E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.58e-007 2.14 1000 Water 46 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 979 hr
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