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- Double-bond stereo
2-{[4-Allyl-5-(anilinomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-(3-hydroxyphenyl)methylene]acetohydrazide
C=CCn1c(nnc1SCC(=O)N/N=C/c2cccc(c2)O)CNc3ccccc3
InChI=1S/C21H22N6O2S/c1-2-11-27-19(14-22-17-8-4-3-5-9-17)24-26-21(27)30-15-20(29)25-23-13-16-7-6-10-18(28)12-16/h2-10,12-13,22,28H,1,11,14-15H2,(H,25,29)/b23-13+
MMDFDKZDQUOZDM-YDZHTSKRSA-N
CSID:5267177, http://www.chemspider.com/Chemical-Structure.5267177.html (accessed 01:41, Jul 4, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.55 (Adapted Stein & Brown method) Melting Pt (deg C): 277.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.03E-016 (Modified Grain method) Subcooled liquid VP: 4.33E-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): 78.21 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1415.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.997E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -19.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.342 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5566 Biowin2 (Non-Linear Model) : 0.1006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2089 (months ) Biowin4 (Primary Survey Model) : 3.1744 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5124 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1445 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): 5.77E-011 Pa (4.33E-013 mm Hg) Log Koa (Koawin est ): 22.342 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.2E+004 Octanol/air (Koa) model: 5.4E+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 = 170.7899 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.752 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 5.032E+006 Log Koc: 6.702 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 = 1.133 (BCF = 13.58) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 2.67E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.507E+018 hours (1.878E+017 days) Half-Life from Model Lake : 4.917E+019 hours (2.049E+018 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 6.52e-009 1.41 1000 Water 16.2 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 0.112 1.3e+004 0 Persistence Time: 2.26e+003 hr
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