- Double-bond stereo
6-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-(methoxycarbonyl)-5-oxo-6,7-dihydro-1H,5H-pyrazolo[1,2-a]pyrazole-3-carboxylic acid
COC(=O)C1=C(N2C(=O)C(CN2C1)NC(=O)/C(=N\OC)/c3csc(n3)N)C(=O)O
InChI=1S/C15H16N6O7S/c1-27-14(26)6-3-20-4-7(12(23)21(20)10(6)13(24)25)17-11(22)9(19-28-2)8-5-29-15(16)18-8/h5,7H,3-4H2,1-2H3,(H2,16,18)(H,17,22)(H,24,25)/b19-9-
LBQXXYPVUCVIOC-OCKHKDLRSA-N
CSID:20158185, http://www.chemspider.com/Chemical-Structure.20158185.html (accessed 13:35, Apr 20, 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) = -0.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.47 (Adapted Stein & Brown method) Melting Pt (deg C): 302.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-016 (Modified Grain method) Subcooled liquid VP: 2.66E-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): 168.4 log Kow used: -0.24 (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: Acrylates-acid Aliphatic Amines-acid Aromatic Amines-acid Hydrazines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.964E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.24 (KowWin est) Log Kaw used: -25.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.791 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7688 Biowin2 (Non-Linear Model) : 0.9234 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5770 (weeks-months) Biowin4 (Primary Survey Model) : 3.9470 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0044 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1061 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): 3.55E-011 Pa (2.66E-013 mm Hg) Log Koa (Koawin est ): 24.791 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.46E+004 Octanol/air (Koa) model: 1.52E+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 = 57.3363 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.239 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 98.33 Log Koc: 1.993 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.24 (estimated) Volatilization from Water: Henry LC: 2.28E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.29E+023 hours (2.204E+022 days) Half-Life from Model Lake : 5.771E+024 hours (2.405E+023 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 2.46e-013 3.78 1000 Water 46.1 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 978 hr
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