8-{[2-(2-Isopropyl-5-methylphenoxy)ethyl]amino}-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
Cc1ccc(c(c1)OCCNc2nc3c(n2C)c(=O)n(c(=O)n3C)C)C(C)C
InChI=1S/C20H27N5O3/c1-12(2)14-8-7-13(3)11-15(14)28-10-9-21-19-22-17-16(23(19)4)18(26)25(6)20(27)24(17)5/h7-8,11-12H,9-10H2,1-6H3,(H,21,22)
VECQKJYWXFSGIZ-UHFFFAOYSA-N
CSID:573481, http://www.chemspider.com/Chemical-Structure.573481.html (accessed 01:24, Apr 20, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.36 (Adapted Stein & Brown method) Melting Pt (deg C): 264.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.8E-014 (Modified Grain method) Subcooled liquid VP: 3.72E-011 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): 1.229 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42678 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.42E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.632E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -13.854 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.934 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5715 Biowin2 (Non-Linear Model) : 0.2750 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0046 (months ) Biowin4 (Primary Survey Model) : 3.1233 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2398 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3490 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): 4.96E-009 Pa (3.72E-011 mm Hg) Log Koa (Koawin est ): 17.934 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 605 Octanol/air (Koa) model: 2.11E+005 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 = 145.6266 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.881 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 : 591.3 Log Koc: 2.772 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 = 2.443 (BCF = 277.5) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 3.42E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.361E+012 hours (1.4E+011 days) Half-Life from Model Lake : 3.667E+013 hours (1.528E+012 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 6.9e-005 1.76 1000 Water 8.39 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 3.06 1.3e+004 0 Persistence Time: 2.94e+003 hr
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