Try beta.chemspider
Diethyl N-(4-{[(5,7-diaminopyrimido[5,4-e][1,2,4]triazin-3-yl)methyl]amino}benzoyl)glutamate
CCOC(=O)CCC(C(=O)OCC)NC(=O)c1ccc(cc1)NCc2nc3c(nc(nc3nn2)N)N
InChI=1S/C22H27N9O5/c1-3-35-16(32)10-9-14(21(34)36-4-2)26-20(33)12-5-7-13(8-6-12)25-11-15-27-17-18(23)28-22(24)29-19(17)31-30-15/h5-8,14,25H,3-4,9-11H2,1-2H3,(H,26,33)(H4,23,24,28,29,31)
WPNUPJYKBCQIOG-UHFFFAOYSA-N
CSID:266343, http://www.chemspider.com/Chemical-Structure.266343.html (accessed 02:16, Jul 7, 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) = -0.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 754.38 (Adapted Stein & Brown method) Melting Pt (deg C): 331.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-018 (Modified Grain method) Subcooled liquid VP: 5.71E-015 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): 146.9 log Kow used: -0.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.276 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Anilines (amino-meta) Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.53E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.601E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.71 (KowWin est) Log Kaw used: -25.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.936 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3680 Biowin2 (Non-Linear Model) : 0.7452 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9211 (months ) Biowin4 (Primary Survey Model) : 3.4682 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3020 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8316 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): 7.61E-013 Pa (5.71E-015 mm Hg) Log Koa (Koawin est ): 24.936 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.94E+006 Octanol/air (Koa) model: 2.12E+012 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 = 218.5711 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.587 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 : 1.031E+004 Log Koc: 4.013 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.441E-002 L/mol-sec Kb Half-Life at pH 8: 124.550 days Kb Half-Life at pH 7: 3.410 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.71 (estimated) Volatilization from Water: Henry LC: 5.53E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.362E+024 hours (9.84E+022 days) Half-Life from Model Lake : 2.576E+025 hours (1.073E+024 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.8e-012 1.17 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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