Try beta.chemspider
8-(3,5-Diethyl-1H-pyrazol-1-yl)-3-methyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
CCc1cc(n(n1)c2nc3c(n2CCC(C)C)c(=O)[nH]c(=O)n3C)CC
InChI=1S/C18H26N6O2/c1-6-12-10-13(7-2)24(21-12)17-19-15-14(23(17)9-8-11(3)4)16(25)20-18(26)22(15)5/h10-11H,6-9H2,1-5H3,(H,20,25,26)
HEISMGRBIDOYDJ-UHFFFAOYSA-N
CSID:20770620, http://www.chemspider.com/Chemical-Structure.20770620.html (accessed 00:45, May 22, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.63 (Adapted Stein & Brown method) Melting Pt (deg C): 285.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-015 (Modified Grain method) Subcooled liquid VP: 2.39E-012 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): 11.41 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0266 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.273E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -13.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6862 Biowin2 (Non-Linear Model) : 0.2835 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2573 (weeks-months) Biowin4 (Primary Survey Model) : 3.1935 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4072 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0147 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): 3.19E-010 Pa (2.39E-012 mm Hg) Log Koa (Koawin est ): 17.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.41E+003 Octanol/air (Koa) model: 3.05E+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 = 209.0428 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.614 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 : 176 Log Koc: 2.246 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 = 1.720 (BCF = 52.46) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 2.71E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.09E+012 hours (1.704E+011 days) Half-Life from Model Lake : 4.462E+013 hours (1.859E+012 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 0.00153 1.23 1000 Water 12.6 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.392 8.1e+003 0 Persistence Time: 1.76e+003 hr
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