7-(4-Methoxybenzyl)-8-[(4-methoxybenzyl)amino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)NCc3ccc(cc3)OC)Cc4ccc(cc4)OC
InChI=1S/C23H25N5O4/c1-26-20-19(21(29)27(2)23(26)30)28(14-16-7-11-18(32-4)12-8-16)22(25-20)24-13-15-5-9-17(31-3)10-6-15/h5-12H,13-14H2,1-4H3,(H,24,25)
MHLWZMCESUTCIK-UHFFFAOYSA-N
CSID:3413870, http://www.chemspider.com/Chemical-Structure.3413870.html (accessed 08:50, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.75 (Adapted Stein & Brown method) Melting Pt (deg C): 296.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.47E-016 (Modified Grain method) Subcooled liquid VP: 5.8E-013 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): 1.479 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.068069 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.33E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.119E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -16.587 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5703 Biowin2 (Non-Linear Model) : 0.3576 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9856 (months ) Biowin4 (Primary Survey Model) : 3.2653 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3947 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1821 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): 7.73E-011 Pa (5.8E-013 mm Hg) Log Koa (Koawin est ): 20.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.88E+004 Octanol/air (Koa) model: 3.95E+007 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 = 101.7920 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.261 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 : 1998 Log Koc: 3.301 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 = 2.090 (BCF = 123.1) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 6.33E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.93E+015 hours (8.042E+013 days) Half-Life from Model Lake : 2.106E+016 hours (8.774E+014 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 1.03e-005 2.52 1000 Water 9 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 1.05 1.3e+004 0 Persistence Time: 2.85e+003 hr
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