3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione
CC(C)Cn1c2c(c(=O)n(c1=O)C)[nH]cn2
InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
APIXJSLKIYYUKG-UHFFFAOYSA-N
CSID:3627, http://www.chemspider.com/Chemical-Structure.3627.html (accessed 05:46, Mar 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.01 Log Kow (Exper. database match) = 1.15 Exper. Ref: Pomona (1987) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.46 (Adapted Stein & Brown method) Melting Pt (deg C): 206.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.59E-010 (Modified Grain method) MP (exp database): 200-201 deg C Subcooled liquid VP: 6.03E-008 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): 3490 log Kow used: 1.15 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1112.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.92E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.198E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (exp database) Log Kaw used: -9.795 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6417 Biowin2 (Non-Linear Model) : 0.4633 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7080 (weeks-months) Biowin4 (Primary Survey Model) : 3.5271 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0591 Biowin6 (MITI Non-Linear Model): 0.0329 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3621 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): 8.04E-006 Pa (6.03E-008 mm Hg) Log Koa (Koawin est ): 10.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.373 Octanol/air (Koa) model: 0.0216 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.931 Mackay model : 0.968 Octanol/air (Koa) model: 0.634 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.1558 E-12 cm3/molecule-sec Half-Life = 0.409 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.907 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.185 (BCF = 1.533) log Kow used: 1.15 (expkow database) Volatilization from Water: Henry LC: 3.92E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.227E+008 hours (9.278E+006 days) Half-Life from Model Lake : 2.429E+009 hours (1.012E+008 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.00088 9.81 1000 Water 38.8 900 1000 Soil 61.1 1.8e+003 1000 Sediment 0.0849 8.1e+003 0 Persistence Time: 1.08e+003 hr
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