1-Methyl-9-(2-phenylethyl)-8-propyl-3,9-dihydro-1H-purine-2,6-dione
CCCc1nc2c(n1CCc3ccccc3)[nH]c(=O)n(c2=O)C
InChI=1S/C17H20N4O2/c1-3-7-13-18-14-15(19-17(23)20(2)16(14)22)21(13)11-10-12-8-5-4-6-9-12/h4-6,8-9H,3,7,10-11H2,1-2H3,(H,19,23)
IOAYQPDXMFCMDC-UHFFFAOYSA-N
CSID:667263, http://www.chemspider.com/Chemical-Structure.667263.html (accessed 23:29, Apr 19, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.46 (Adapted Stein & Brown method) Melting Pt (deg C): 251.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.32E-013 (Modified Grain method) Subcooled liquid VP: 2.11E-010 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): 14.67 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0225 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.64E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.051E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -10.827 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8363 Biowin2 (Non-Linear Model) : 0.8215 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3812 (weeks-months) Biowin4 (Primary Survey Model) : 3.2649 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1878 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2264 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): 2.81E-008 Pa (2.11E-010 mm Hg) Log Koa (Koawin est ): 14.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 107 Octanol/air (Koa) model: 36.1 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 = 47.1652 E-12 cm3/molecule-sec Half-Life = 0.227 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.721 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 : 350.1 Log Koc: 2.544 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 = 1.870 (BCF = 74.11) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 3.64E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.843E+009 hours (1.185E+008 days) Half-Life from Model Lake : 3.101E+010 hours (1.292E+009 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 0.0174 5.44 1000 Water 12.4 900 1000 Soil 87 1.8e+003 1000 Sediment 0.615 8.1e+003 0 Persistence Time: 1.73e+003 hr
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