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5-{[3-Methyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]hydrazono}-2,4,6(1H,3H,5H)-pyrimidinetrione
CC(C)CCn1c2c(=O)[nH]c(=O)n(c2nc1NN=C3C(=O)NC(=O)NC3=O)C
InChI=1S/C15H18N8O5/c1-6(2)4-5-23-8-9(22(3)15(28)19-12(8)26)16-13(23)21-20-7-10(24)17-14(27)18-11(7)25/h6H,4-5H2,1-3H3,(H,16,21)(H,19,26,28)(H2,17,18,24,25,27)
HBVSEXPCXIQVHE-UHFFFAOYSA-N
CSID:4624478, http://www.chemspider.com/Chemical-Structure.4624478.html (accessed 17:12, Apr 25, 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) = -0.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 927.93 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-023 (Modified Grain method) Subcooled liquid VP: 9.34E-020 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): 4099 log Kow used: -0.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1134.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.50E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.281E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.08 (KowWin est) Log Kaw used: -25.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5617 Biowin2 (Non-Linear Model) : 0.0735 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3365 (weeks-months) Biowin4 (Primary Survey Model) : 3.2845 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3998 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4835 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): 1.25E-017 Pa (9.34E-020 mm Hg) Log Koa (Koawin est ): 25.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.41E+011 Octanol/air (Koa) model: 5.26E+012 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 = 44.8402 E-12 cm3/molecule-sec Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.862 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 : 12.61 Log Koc: 1.101 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 = 0.500 (BCF = 3.162) log Kow used: -0.08 (estimated) Volatilization from Water: Henry LC: 9.5E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.218E+024 hours (5.074E+022 days) Half-Life from Model Lake : 1.328E+025 hours (5.535E+023 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.01e-007 5.72 1000 Water 45.9 900 1000 Soil 54 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 980 hr
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