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7-(2-Hydroxy-3-phenoxypropyl)-8-[(3-methoxypropyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)NCCCOC)CC(COc3ccccc3)O
InChI=1S/C19H25N5O5/c1-23-16-15(17(26)22-19(23)27)24(18(21-16)20-9-6-10-28-2)11-13(25)12-29-14-7-4-3-5-8-14/h3-5,7-8,13,25H,6,9-12H2,1-2H3,(H,20,21)(H,22,26,27)
YQLLWXQDKNSTFL-UHFFFAOYSA-N
CSID:576459, http://www.chemspider.com/Chemical-Structure.576459.html (accessed 15:32, Jun 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) = 1.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.75 (Adapted Stein & Brown method) Melting Pt (deg C): 313.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-020 (Modified Grain method) Subcooled liquid VP: 2.9E-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): 379.4 log Kow used: 1.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1448 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.28E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.337E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.04 (KowWin est) Log Kaw used: -20.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.566 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3931 Biowin2 (Non-Linear Model) : 0.0526 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2879 (weeks-months) Biowin4 (Primary Survey Model) : 3.3590 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0496 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1578 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): 3.87E-015 Pa (2.9E-017 mm Hg) Log Koa (Koawin est ): 21.566 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.76E+008 Octanol/air (Koa) model: 9.04E+008 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 = 100.1731 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.281 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 : 10 Log Koc: 1.000 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 = -0.551 (BCF = 0.2809) log Kow used: 1.04 (estimated) Volatilization from Water: Henry LC: 7.28E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.615E+019 hours (6.731E+017 days) Half-Life from Model Lake : 1.762E+020 hours (7.343E+018 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 7.08e-005 2.56 1000 Water 40.2 900 1000 Soil 59.7 1.8e+003 1000 Sediment 0.0856 8.1e+003 0 Persistence Time: 1.06e+003 hr
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