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8-[(2-Hydroxyethyl)amino]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Cc1ccccc1OCC(Cn2c3c(nc2NCCO)n(c(=O)n(c3=O)C)C)O
InChI=1S/C19H25N5O5/c1-12-6-4-5-7-14(12)29-11-13(26)10-24-15-16(21-18(24)20-8-9-25)22(2)19(28)23(3)17(15)27/h4-7,13,25-26H,8-11H2,1-3H3,(H,20,21)
VSMNVLXTEQOVTB-UHFFFAOYSA-N
CSID:2400129, http://www.chemspider.com/Chemical-Structure.2400129.html (accessed 15:26, 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) = 1.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 682.92 (Adapted Stein & Brown method) Melting Pt (deg C): 298.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.79E-020 (Modified Grain method) Subcooled liquid VP: 6.41E-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): 398.9 log Kow used: 1.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 883.77 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.15E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.705E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.01 (KowWin est) Log Kaw used: -19.770 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.780 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8258 Biowin2 (Non-Linear Model) : 0.6068 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3596 (weeks-months) Biowin4 (Primary Survey Model) : 3.4248 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0939 Biowin6 (MITI Non-Linear Model): 0.0102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0273 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): 8.55E-015 Pa (6.41E-017 mm Hg) Log Koa (Koawin est ): 20.780 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.51E+008 Octanol/air (Koa) model: 1.48E+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 = 98.0262 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.309 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 = -0.571 (BCF = 0.2685) log Kow used: 1.01 (estimated) Volatilization from Water: Henry LC: 4.15E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.834E+018 hours (1.181E+017 days) Half-Life from Model Lake : 3.091E+019 hours (1.288E+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 0.000166 2.62 1000 Water 40.5 900 1000 Soil 59.4 1.8e+003 1000 Sediment 0.0857 8.1e+003 0 Persistence Time: 1.06e+003 hr
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