- Double-bond stereo
6-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-cyano-5-oxo-6,7-dihydro-1H,5H-pyrazolo[1,2-a]pyrazole-3-carboxylic acid
CO/N=C(\C1=CSC(=N1)N)/C(=O)NC2CN3CC(=C(N3C2=O)C(=O)O)C#N
InChI=1S/C14H13N7O5S/c1-26-19-9(8-5-27-14(16)18-8)11(22)17-7-4-20-3-6(2-15)10(13(24)25)21(20)12(7)23/h5,7H,3-4H2,1H3,(H2,16,18)(H,17,22)(H,24,25)/b19-9+
WZGPMIRFTFJVLS-DJKKODMXSA-N
CSID:7851321, http://www.chemspider.com/Chemical-Structure.7851321.html (accessed 13:34, Apr 18, 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) = -1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 701.25 (Adapted Stein & Brown method) Melting Pt (deg C): 306.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-016 (Modified Grain method) Subcooled liquid VP: 1.55E-013 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): 3045 log Kow used: -1.78 (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: Aliphatic Amines-acid Aromatic Amines-acid Hydrazines-acid Allylic/Vinyl Nitriles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.40E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.843E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.78 (KowWin est) Log Kaw used: -24.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.077 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9173 Biowin2 (Non-Linear Model) : 0.9713 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4274 (weeks-months) Biowin4 (Primary Survey Model) : 3.7005 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1699 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1984 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): 2.07E-011 Pa (1.55E-013 mm Hg) Log Koa (Koawin est ): 23.077 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E+005 Octanol/air (Koa) model: 2.93E+010 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 = 52.7297 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.434 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec Half-Life = 20.149 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 : 124.5 Log Koc: 2.095 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: -1.78 (estimated) Volatilization from Water: Henry LC: 3.4E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.407E+023 hours (1.419E+022 days) Half-Life from Model Lake : 3.716E+024 hours (1.548E+023 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 6.46e-013 4.82 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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