8-[Benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)N(C)Cc3ccccc3)CCOc4ccccc4
InChI=1S/C22H23N5O3/c1-25(15-16-9-5-3-6-10-16)21-23-19-18(20(28)24-22(29)26(19)2)27(21)13-14-30-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3,(H,24,28,29)
IFGPMCACUUNKDM-UHFFFAOYSA-N
CSID:578325, http://www.chemspider.com/Chemical-Structure.578325.html (accessed 03:58, Apr 18, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 709.92 (Adapted Stein & Brown method) Melting Pt (deg C): 310.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.65E-017 (Modified Grain method) Subcooled liquid VP: 9.05E-014 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): 1.54 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19455 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.957E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -14.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.129 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7373 Biowin2 (Non-Linear Model) : 0.7057 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0343 (months ) Biowin4 (Primary Survey Model) : 3.0617 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2576 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6932 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): 1.21E-011 Pa (9.05E-014 mm Hg) Log Koa (Koawin est ): 18.129 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.49E+005 Octanol/air (Koa) model: 3.3E+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 = 84.1345 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.526 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 : 2989 Log Koc: 3.476 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 = 2.243 (BCF = 175.2) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 1.2E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.824E+012 hours (4.094E+011 days) Half-Life from Model Lake : 1.072E+014 hours (4.466E+012 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 0.0113 3.05 1000 Water 9.4 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 1.81 1.3e+004 0 Persistence Time: 2.62e+003 hr
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