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Ethyl (7-butyl-3,9-dimethyl-6,8-dioxo-6,7,8,9-tetrahydro[1,2,4]triazino[3,4-f]purin-1(4H)-yl)acetate
CCCCn1c(=O)c2c(nc3n2CC(=NN3CC(=O)OCC)C)n(c1=O)C
InChI=1S/C17H24N6O4/c1-5-7-8-21-15(25)13-14(20(4)17(21)26)18-16-22(13)9-11(3)19-23(16)10-12(24)27-6-2/h5-10H2,1-4H3
DLPZVIOAYNWTKC-UHFFFAOYSA-N
CSID:17052706, http://www.chemspider.com/Chemical-Structure.17052706.html (accessed 07:30, May 13, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.97 (Adapted Stein & Brown method) Melting Pt (deg C): 259.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-013 (Modified Grain method) Subcooled liquid VP: 6.96E-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): 19.03 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3482 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.919E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -11.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.361 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8510 Biowin2 (Non-Linear Model) : 0.9731 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8059 (weeks ) Biowin4 (Primary Survey Model) : 3.8027 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2045 Biowin6 (MITI Non-Linear Model): 0.0313 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3819 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): 9.28E-009 Pa (6.96E-011 mm Hg) Log Koa (Koawin est ): 14.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 323 Octanol/air (Koa) model: 56.4 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 = 50.6674 E-12 cm3/molecule-sec Half-Life = 0.211 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.533 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 : 84.73 Log Koc: 1.928 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.741E-001 L/mol-sec Kb Half-Life at pH 8: 13.973 days Kb Half-Life at pH 7: 139.728 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.421 (BCF = 26.34) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 5.99E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.896E+010 hours (7.902E+008 days) Half-Life from Model Lake : 2.069E+011 hours (8.62E+009 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 0.0227 5.07 1000 Water 18 360 1000 Soil 81.8 720 1000 Sediment 0.191 3.24e+003 0 Persistence Time: 743 hr
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