Try beta.chemspider
4-Oxo-4-(4H-1,2,4-triazol-4-ylamino)-2-butenoic acid
c1nncn1NC(=O)C=CC(=O)O
InChI=1S/C6H6N4O3/c11-5(1-2-6(12)13)9-10-3-7-8-4-10/h1-4H,(H,9,11)(H,12,13)
JNBWMECLDXLJIJ-UHFFFAOYSA-N
CSID:3505789, http://www.chemspider.com/Chemical-Structure.3505789.html (accessed 15:24, May 21, 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) = -1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.13 (Adapted Stein & Brown method) Melting Pt (deg C): 168.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-007 (Modified Grain method) Subcooled liquid VP: 6.24E-006 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): 2.294e+004 log Kow used: -1.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.163E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.10 (KowWin est) Log Kaw used: -15.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7335 Biowin2 (Non-Linear Model) : 0.7437 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1613 (weeks ) Biowin4 (Primary Survey Model) : 3.9705 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3803 Biowin6 (MITI Non-Linear Model): 0.2141 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6849 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): 0.000832 Pa (6.24E-006 mm Hg) Log Koa (Koawin est ): 14.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00361 Octanol/air (Koa) model: 28.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.115 Mackay model : 0.224 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.5290 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 8.4600 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.421 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.264 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 22.28 Log Koc: 1.348 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: -1.10 (estimated) Volatilization from Water: Henry LC: 1.66E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.76E+013 hours (1.983E+012 days) Half-Life from Model Lake : 5.193E+014 hours (2.164E+013 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 4.56e-010 30.8 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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