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- Double-bond stereo
1-(4-Amino-1,2,5-oxadiazol-3-yl)-N'-[(1E)-1-phenylpropylidene]-5-propyl-1H-1,2,3-triazole-4-carbohydrazide
CCCC1=C(N=NN1C2=NON=C2N)C(=O)N/N=C(\CC)/C3=CC=CC=C3
InChI=1S/C17H20N8O2/c1-3-8-13-14(20-24-25(13)16-15(18)22-27-23-16)17(26)21-19-12(4-2)11-9-6-5-7-10-11/h5-7,9-10H,3-4,8H2,1-2H3,(H2,18,22)(H,21,26)/b19-12+
FLOBRVURNVHYSE-XDHOZWIPSA-N
CSID:7949171, http://www.chemspider.com/Chemical-Structure.7949171.html (accessed 08:56, Jun 9, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.80 (Adapted Stein & Brown method) Melting Pt (deg C): 253.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.95E-013 (Modified Grain method) Subcooled liquid VP: 1.53E-010 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): 7.799 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5577.4 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 : 2.06E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.077E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -18.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.335 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5212 Biowin2 (Non-Linear Model) : 0.1476 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1973 (months ) Biowin4 (Primary Survey Model) : 3.1442 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4565 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0703 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): 2.04E-008 Pa (1.53E-010 mm Hg) Log Koa (Koawin est ): 21.335 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 147 Octanol/air (Koa) model: 5.31E+008 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 = 17.6768 E-12 cm3/molecule-sec Half-Life = 0.605 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.261 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 : 4.723E+004 Log Koc: 4.674 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 = 1.814 (BCF = 65.17) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 2.06E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.455E+016 hours (2.273E+015 days) Half-Life from Model Lake : 5.951E+017 hours (2.48E+016 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 1.01e-009 14.5 1000 Water 9.75 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.459 1.3e+004 0 Persistence Time: 2.77e+003 hr
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