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8-Amino-3-methyl-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)N)Cc3cccc4c3cccc4
InChI=1S/C17H15N5O2/c1-21-14-13(15(23)20-17(21)24)22(16(18)19-14)9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8H,9H2,1H3,(H2,18,19)(H,20,23,24)
XOGNFGKWWHBYAN-UHFFFAOYSA-N
CSID:813623, http://www.chemspider.com/Chemical-Structure.813623.html (accessed 15:14, Apr 26, 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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 681.09 (Adapted Stein & Brown method) Melting Pt (deg C): 297.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.94E-016 (Modified Grain method) Subcooled liquid VP: 5.34E-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): 71.26 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1291 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.54E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.931E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -14.731 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.201 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3608 Biowin2 (Non-Linear Model) : 0.0304 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3541 (weeks-months) Biowin4 (Primary Survey Model) : 3.2757 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3993 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1967 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): 7.12E-011 Pa (5.34E-013 mm Hg) Log Koa (Koawin est ): 17.201 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.21E+004 Octanol/air (Koa) model: 3.9E+004 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 = 92.1643 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.393 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 : 603.8 Log Koc: 2.781 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 = 1.203 (BCF = 15.96) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 4.54E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.312E+013 hours (9.632E+011 days) Half-Life from Model Lake : 2.522E+014 hours (1.051E+013 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 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 0.00138 2.79 1000 Water 16.4 900 1000 Soil 83.5 1.8e+003 1000 Sediment 0.127 8.1e+003 0 Persistence Time: 1.62e+003 hr
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