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3-{[3-(Diethylamino)-2-hydroxypropyl]amino}-5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8(5H,7H)-dione
CCN(CC)CC(CNc1nc2c(c(=O)n(c(=O)n2C)C)nn1)O
InChI=1S/C14H23N7O3/c1-5-21(6-2)8-9(22)7-15-13-16-11-10(17-18-13)12(23)20(4)14(24)19(11)3/h9,22H,5-8H2,1-4H3,(H,15,16,18)
ISWWDXCBHAJQOZ-UHFFFAOYSA-N
CSID:486378, http://www.chemspider.com/Chemical-Structure.486378.html (accessed 06:23, Jul 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) = -1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.17 (Adapted Stein & Brown method) Melting Pt (deg C): 234.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-014 (Modified Grain method) Subcooled liquid VP: 6.6E-012 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): 4156 log Kow used: -1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 67125 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.877E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.75 (KowWin est) Log Kaw used: -18.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.634 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2986 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0584 (months ) Biowin4 (Primary Survey Model) : 3.1496 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1125 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4862 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): 8.8E-010 Pa (6.6E-012 mm Hg) Log Koa (Koawin est ): 16.634 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.41E+003 Octanol/air (Koa) model: 1.06E+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 = 189.9188 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.676 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 12.96 Log Koc: 1.113 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: -1.75 (estimated) Volatilization from Water: Henry LC: 1.01E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.065E+017 hours (4.437E+015 days) Half-Life from Model Lake : 1.162E+018 hours (4.84E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.47e-008 1.34 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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