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3-Benzyl-7-isobutyl-6-oxo-6,7-dihydro-3H-purin-2-olate
CC(C)Cn1cnc2c1c(=O)nc(n2Cc3ccccc3)[O-]
InChI=1S/C16H18N4O2/c1-11(2)8-19-10-17-14-13(19)15(21)18-16(22)20(14)9-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,18,21,22)/p-1
YVUXAKLXTSKVQI-UHFFFAOYSA-M
CSID:4145197, http://www.chemspider.com/Chemical-Structure.4145197.html (accessed 21:58, Jun 15, 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) = 2.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.06 (Adapted Stein & Brown method) Melting Pt (deg C): 224.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-013 (Modified Grain method) Subcooled liquid VP: 2.96E-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): 227.4 log Kow used: 2.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12676 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.69E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.694E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.04 (KowWin est) Log Kaw used: -13.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.543 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7336 Biowin2 (Non-Linear Model) : 0.6391 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5619 (weeks-months) Biowin4 (Primary Survey Model) : 3.4222 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1823 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1753 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): 3.95E-009 Pa (2.96E-011 mm Hg) Log Koa (Koawin est ): 15.543 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 760 Octanol/air (Koa) model: 857 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 = 71.3062 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.800 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 : 534.4 Log Koc: 2.728 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 = 0.871 (BCF = 7.424) log Kow used: 2.04 (estimated) Volatilization from Water: Henry LC: 7.69E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.315E+012 hours (5.479E+010 days) Half-Life from Model Lake : 1.435E+013 hours (5.978E+011 days) Removal In Wastewater Treatment: Total removal: 2.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.19 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 0.000323 3.6 1000 Water 22.3 900 1000 Soil 77.6 1.8e+003 1000 Sediment 0.0904 8.1e+003 0 Persistence Time: 1.44e+003 hr
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