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1-(4-Amino-1,2,5-oxadiazol-3-yl)-N'-[(3,5-dimethoxy-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-5-(3-methoxyphenyl)-1H-1,2,3-triazole-4-carbohydrazide
COc1cccc(c1)c2c(nnn2c3c(non3)N)C(=O)NNC=C4C=C(C(=O)C(=C4)OC)OC
InChI=1S/C21H20N8O6/c1-32-13-6-4-5-12(9-13)17-16(24-28-29(17)20-19(22)26-35-27-20)21(31)25-23-10-11-7-14(33-2)18(30)15(8-11)34-3/h4-10,23H,1-3H3,(H2,22,26)(H,25,31)
MRPCDFACOMPBOI-UHFFFAOYSA-N
CSID:4793049, http://www.chemspider.com/Chemical-Structure.4793049.html (accessed 16:20, May 12, 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) = 0.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 736.39 (Adapted Stein & Brown method) Melting Pt (deg C): 323.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.6E-018 (Modified Grain method) Subcooled liquid VP: 1.75E-014 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): 389.3 log Kow used: 0.46 (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: Aromatic Amines Hydrazines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.234E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.46 (KowWin est) Log Kaw used: -26.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.755 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2709 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9046 (months ) Biowin4 (Primary Survey Model) : 3.0816 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8793 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0111 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): 2.33E-012 Pa (1.75E-014 mm Hg) Log Koa (Koawin est ): 26.755 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E+006 Octanol/air (Koa) model: 1.4E+014 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 = 197.3381 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.650 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.925000 E-17 cm3/molecule-sec Half-Life = 0.233 Days (at 7E11 mol/cm3) Half-Life = 5.585 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 : 143.1 Log Koc: 2.156 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: 0.46 (estimated) Volatilization from Water: Henry LC: 1.24E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.035E+025 hours (4.312E+023 days) Half-Life from Model Lake : 1.129E+026 hours (4.704E+024 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.88e-013 1.06 1000 Water 47.5 1.44e+003 1000 Soil 52.4 2.88e+003 1000 Sediment 0.0949 1.3e+004 0 Persistence Time: 1.21e+003 hr
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