Try beta.chemspider
8-{[2-(Dimethylamino)ethyl]amino}-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-3,7-dihydro-1H-purine-2,6-dione
Cc1ccc(cc1)OCC(Cn2c3c(=O)[nH]c(=O)n(c3nc2NCCN(C)C)C)O
InChI=1S/C20H28N6O4/c1-13-5-7-15(8-6-13)30-12-14(27)11-26-16-17(25(4)20(29)23-18(16)28)22-19(26)21-9-10-24(2)3/h5-8,14,27H,9-12H2,1-4H3,(H,21,22)(H,23,28,29)
VSHQLYWAGIJFHA-UHFFFAOYSA-N
CSID:2660069, http://www.chemspider.com/Chemical-Structure.2660069.html (accessed 17:53, 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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 726.58 (Adapted Stein & Brown method) Melting Pt (deg C): 318.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-021 (Modified Grain method) Subcooled liquid VP: 1.29E-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): 298 log Kow used: 1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3586.7 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 : 2.56E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.177E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -21.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.040 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4556 Biowin2 (Non-Linear Model) : 0.0434 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9160 (months ) Biowin4 (Primary Survey Model) : 2.9885 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1905 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2599 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): 1.72E-015 Pa (1.29E-017 mm Hg) Log Koa (Koawin est ): 23.040 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E+009 Octanol/air (Koa) model: 2.69E+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 = 172.5214 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.744 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 : 36.01 Log Koc: 1.556 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 = -0.530 (BCF = 0.2951) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 2.56E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.667E+020 hours (1.945E+019 days) Half-Life from Model Lake : 5.092E+021 hours (2.122E+020 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 4.72e-006 1.49 1000 Water 42.5 1.44e+003 1000 Soil 57.4 2.88e+003 1000 Sediment 0.0921 1.3e+004 0 Persistence Time: 1.3e+003 hr
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