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- Double-bond stereo
1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-isopropyl-N'-{(E)-[4-(methylsulfanyl)phenyl]methylene}-1H-1,2,3-triazole-4-carbohydrazide
CC(C)c1c(nnn1c2c(non2)N)C(=O)N/N=C/c3ccc(cc3)SC
InChI=1S/C16H18N8O2S/c1-9(2)13-12(19-23-24(13)15-14(17)21-26-22-15)16(25)20-18-8-10-4-6-11(27-3)7-5-10/h4-9H,1-3H3,(H2,17,21)(H,20,25)/b18-8+
XLKBAOIHLCGOSQ-QGMBQPNBSA-N
CSID:5276810, http://www.chemspider.com/Chemical-Structure.5276810.html (accessed 01:41, Jul 7, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.62 (Adapted Stein & Brown method) Melting Pt (deg C): 261.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-013 (Modified Grain method) Subcooled liquid VP: 5.26E-011 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): 54.92 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26519 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.241E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -19.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.996 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3845 Biowin2 (Non-Linear Model) : 0.0217 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1354 (months ) Biowin4 (Primary Survey Model) : 3.1133 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5806 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1104 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): 7.01E-009 Pa (5.26E-011 mm Hg) Log Koa (Koawin est ): 21.996 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 428 Octanol/air (Koa) model: 2.43E+009 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 = 30.0026 E-12 cm3/molecule-sec Half-Life = 0.357 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.278 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.959E+004 Log Koc: 4.598 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 = 0.950 (BCF = 8.915) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 3.41E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.375E+018 hours (1.406E+017 days) Half-Life from Model Lake : 3.682E+019 hours (1.534E+018 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 6.98e-011 8.56 1000 Water 20.3 1.44e+003 1000 Soil 79.6 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 2.03e+003 hr
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