Try beta.chemspider
3,4,9-Trimethyl-1-[2-(1-piperidinyl)ethyl]-7-propyl-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione
CCCn1c(=O)c2c(nc3n2C(C(=NN3CCN4CCCCC4)C)C)n(c1=O)C
InChI=1S/C20H31N7O2/c1-5-9-25-18(28)16-17(23(4)20(25)29)21-19-26(22-14(2)15(3)27(16)19)13-12-24-10-7-6-8-11-24/h15H,5-13H2,1-4H3
QNPXLEKCAOBUNF-UHFFFAOYSA-N
CSID:21038104, http://www.chemspider.com/Chemical-Structure.21038104.html (accessed 22:40, Jun 15, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.34 (Adapted Stein & Brown method) Melting Pt (deg C): 272.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-014 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 2.046 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0244 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 : 6.45E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.481E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -13.579 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.289 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3511 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0571 (months ) Biowin4 (Primary Survey Model) : 2.9804 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2568 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0137 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): 1.77E-009 Pa (1.33E-011 mm Hg) Log Koa (Koawin est ): 17.289 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E+003 Octanol/air (Koa) model: 4.78E+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 = 159.2799 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.806 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 : 2650 Log Koc: 3.423 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 = 2.154 (BCF = 142.7) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 6.45E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.819E+012 hours (7.579E+010 days) Half-Life from Model Lake : 1.984E+013 hours (8.268E+011 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 0.000388 1.61 1000 Water 8.91 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.3 1.3e+004 0 Persistence Time: 2.85e+003 hr
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