Try beta.chemspider
Methyl [3,9-dimethyl-7-(3-methylbutyl)-6,8-dioxo-6,7,8,9-tetrahydro[1,2,4]triazino[3,4-f]purin-1(4H)-yl]acetate
CC1=NN(c2nc3c(n2C1)c(=O)n(c(=O)n3C)CCC(C)C)CC(=O)OC
InChI=1S/C17H24N6O4/c1-10(2)6-7-21-15(25)13-14(20(4)17(21)26)18-16-22(13)8-11(3)19-23(16)9-12(24)27-5/h10H,6-9H2,1-5H3
XJMWWELMNXBAPQ-UHFFFAOYSA-N
CSID:10827852, http://www.chemspider.com/Chemical-Structure.10827852.html (accessed 06:00, Jun 6, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.98 (Adapted Stein & Brown method) Melting Pt (deg C): 256.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15E-013 (Modified Grain method) Subcooled liquid VP: 1.06E-010 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): 21.98 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.639 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]: 7.098E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -11.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7425 Biowin2 (Non-Linear Model) : 0.8511 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5075 (weeks-months) Biowin4 (Primary Survey Model) : 3.5336 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0554 Biowin6 (MITI Non-Linear Model): 0.0125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4022 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): 1.41E-008 Pa (1.06E-010 mm Hg) Log Koa (Koawin est ): 14.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 212 Octanol/air (Koa) model: 48 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 = 50.6280 E-12 cm3/molecule-sec Half-Life = 0.211 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.535 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 : 71.02 Log Koc: 1.851 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.079E-001 L/mol-sec Kb Half-Life at pH 8: 13.197 days Kb Half-Life at pH 7: 131.972 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.364 (BCF = 23.12) log Kow used: 2.68 (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: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 0.00675 5.07 1000 Water 14.7 900 1000 Soil 85.1 1.8e+003 1000 Sediment 0.17 8.1e+003 0 Persistence Time: 1.67e+003 hr
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