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- Double-bond stereo
Ethyl {7-[(2E)-2-buten-1-yl]-3,9-dimethyl-6,8-dioxo-6,7,8,9-tetrahydro[1,2,4]triazino[3,4-f]purin-1(4H)-yl}acetate
CCOC(=O)CN1c2nc3c(n2CC(=N1)C)c(=O)n(c(=O)n3C)C/C=C/C
InChI=1S/C17H22N6O4/c1-5-7-8-21-15(25)13-14(20(4)17(21)26)18-16-22(13)9-11(3)19-23(16)10-12(24)27-6-2/h5,7H,6,8-10H2,1-4H3/b7-5+
QNHDNKNKAAHEGE-FNORWQNLSA-N
CSID:11163788, http://www.chemspider.com/Chemical-Structure.11163788.html (accessed 23:38, Apr 23, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.55 (Adapted Stein & Brown method) Melting Pt (deg C): 261.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-013 (Modified Grain method) Subcooled liquid VP: 5.61E-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): 29.87 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.969 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 : 5.26E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.391E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -11.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8519 Biowin2 (Non-Linear Model) : 0.9738 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8103 (weeks ) Biowin4 (Primary Survey Model) : 3.8056 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1240 Biowin6 (MITI Non-Linear Model): 0.0151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1828 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): 7.48E-009 Pa (5.61E-011 mm Hg) Log Koa (Koawin est ): 14.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 401 Octanol/air (Koa) model: 39.5 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 = 103.5935 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 111.1935 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.239 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.154 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 84.73 Log Koc: 1.928 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.741E-001 L/mol-sec Kb Half-Life at pH 8: 13.973 days Kb Half-Life at pH 7: 139.728 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.255 (BCF = 17.99) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 5.26E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.154E+010 hours (8.974E+008 days) Half-Life from Model Lake : 2.35E+011 hours (9.79E+009 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 0.0218 1.14 1000 Water 20 360 1000 Soil 79.8 720 1000 Sediment 0.149 3.24e+003 0 Persistence Time: 672 hr
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