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- Double-bond stereo
N-(5-{2-[(2E)-2-(3-Hydroxybenzylidene)hydrazino]-2-oxoethyl}-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
COc1ccc(cc1)C(=O)Nc2nnc(s2)CC(=O)N/N=C/c3cccc(c3)O
InChI=1S/C19H17N5O4S/c1-28-15-7-5-13(6-8-15)18(27)21-19-24-23-17(29-19)10-16(26)22-20-11-12-3-2-4-14(25)9-12/h2-9,11,25H,10H2,1H3,(H,22,26)(H,21,24,27)/b20-11+
HWNGPJVHGBAKMO-RGVLZGJSSA-N
CSID:5264803, http://www.chemspider.com/Chemical-Structure.5264803.html (accessed 12:11, Jun 10, 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) = 1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.92 (Adapted Stein & Brown method) Melting Pt (deg C): 311.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-018 (Modified Grain method) Subcooled liquid VP: 3.52E-015 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): 1264 log Kow used: 1.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3613.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.166E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.05 (KowWin est) Log Kaw used: -20.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.342 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0642 Biowin2 (Non-Linear Model) : 0.9732 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1591 (months ) Biowin4 (Primary Survey Model) : 3.5078 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1251 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4048 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): 4.69E-013 Pa (3.52E-015 mm Hg) Log Koa (Koawin est ): 21.342 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.39E+006 Octanol/air (Koa) model: 5.4E+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 = 108.4809 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.183 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 4860 Log Koc: 3.687 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 = 0.106 (BCF = 1.275) log Kow used: 1.05 (estimated) Volatilization from Water: Henry LC: 1.25E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.501E+018 hours (3.959E+017 days) Half-Life from Model Lake : 1.036E+020 hours (4.319E+018 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 8.08e-007 2.37 1000 Water 42.6 1.44e+003 1000 Soil 57.3 2.88e+003 1000 Sediment 0.0922 1.3e+004 0 Persistence Time: 1.3e+003 hr
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