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- Double-bond stereo
(2E)-4-{[3-Methyl-1-(6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)-1H-pyrazol-5-yl]amino}-4-oxo-2-butenoate
[O-]C(=O)\C=C\C(=O)Nc2cc(nn2\C1=N\C(=O)\C=C(/N1)C)C
InChI=1S/C13H13N5O4/c1-7-6-11(20)16-13(14-7)18-9(5-8(2)17-18)15-10(19)3-4-12(21)22/h3-6H,1-2H3,(H,15,19)(H,21,22)(H,14,16,20)/p-1/b4-3+
MAEKTYDIGOWEDI-ONEGZZNKSA-M
CSID:6811934, http://www.chemspider.com/Chemical-Structure.6811934.html (accessed 13:37, Jun 8, 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) = -0.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.09 (Adapted Stein & Brown method) Melting Pt (deg C): 282.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.39E-015 (Modified Grain method) Subcooled liquid VP: 3.78E-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): 876.3 log Kow used: -0.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.0918e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.91E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.455E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.21 (KowWin est) Log Kaw used: -18.697 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.487 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9407 Biowin2 (Non-Linear Model) : 0.9317 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7645 (weeks ) Biowin4 (Primary Survey Model) : 3.9326 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1863 Biowin6 (MITI Non-Linear Model): 0.0247 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3124 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): 5.04E-010 Pa (3.78E-012 mm Hg) Log Koa (Koawin est ): 18.487 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.95E+003 Octanol/air (Koa) model: 7.53E+005 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 = 288.9500 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 289.8810 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 26.652 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 26.566 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.225000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec [Trans-] Half-Life = 1347.133 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1257.324 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 37.32 Log Koc: 1.572 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: -0.21 (estimated) Volatilization from Water: Henry LC: 4.91E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.077E+017 hours (8.653E+015 days) Half-Life from Model Lake : 2.265E+018 hours (9.439E+016 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 5.5e-008 0.855 1000 Water 38.7 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 581 hr
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