Try beta.chemspider
3,4,7,9-Tetramethyl-1-[2-(4-morpholinyl)ethyl]-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione
CC1C(=NN(c2n1c3c(n2)n(c(=O)n(c3=O)C)C)CCN4CCOCC4)C
InChI=1S/C17H25N7O3/c1-11-12(2)24-13-14(20(3)17(26)21(4)15(13)25)18-16(24)23(19-11)6-5-22-7-9-27-10-8-22/h12H,5-10H2,1-4H3
GTOREKMZZSMMOL-UHFFFAOYSA-N
CSID:18436139, http://www.chemspider.com/Chemical-Structure.18436139.html (accessed 07:58, May 3, 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) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.27 (Adapted Stein & Brown method) Melting Pt (deg C): 263.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-013 (Modified Grain method) Subcooled liquid VP: 4.49E-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): 635.2 log Kow used: 0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3586.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.555E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (KowWin est) Log Kaw used: -16.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0162 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1060 (months ) Biowin4 (Primary Survey Model) : 3.0083 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2963 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2029 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): 5.99E-009 Pa (4.49E-011 mm Hg) Log Koa (Koawin est ): 16.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 501 Octanol/air (Koa) model: 2.36E+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 = 203.0230 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 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 : 40.47 Log Koc: 1.607 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: 0.98 (estimated) Volatilization from Water: Henry LC: 2.43E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.668E+014 hours (1.945E+013 days) Half-Life from Model Lake : 5.093E+015 hours (2.122E+014 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 9.33e-007 1.26 1000 Water 43.5 1.44e+003 1000 Soil 56.4 2.88e+003 1000 Sediment 0.0926 1.3e+004 0 Persistence Time: 1.28e+003 hr
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