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- Double-bond stereo
3-{4-[(4-Chlorobenzyl)oxy]phenyl}-N'-[(E)-(2-hydroxyphenyl)methylene]-1H-pyrazole-5-carbohydrazide
c1ccc(c(c1)/C=N/NC(=O)c2cc(n[nH]2)c3ccc(cc3)OCc4ccc(cc4)Cl)O
InChI=1S/C24H19ClN4O3/c25-19-9-5-16(6-10-19)15-32-20-11-7-17(8-12-20)21-13-22(28-27-21)24(31)29-26-14-18-3-1-2-4-23(18)30/h1-14,30H,15H2,(H,27,28)(H,29,31)/b26-14+
AWKHQAYBNBUUPM-VULFUBBASA-N
CSID:12257995, http://www.chemspider.com/Chemical-Structure.12257995.html (accessed 16:14, May 23, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 704.39 (Adapted Stein & Brown method) Melting Pt (deg C): 308.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.92E-018 (Modified Grain method) Subcooled liquid VP: 5.83E-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): 0.1822 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.81294 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.26E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.265E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -18.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.702 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6001 Biowin2 (Non-Linear Model) : 0.1001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0032 (months ) Biowin4 (Primary Survey Model) : 3.1544 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3104 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5223 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): 7.77E-013 Pa (5.83E-015 mm Hg) Log Koa (Koawin est ): 23.702 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.86E+006 Octanol/air (Koa) model: 1.24E+011 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 = 96.7771 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.326 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 : 1.258E+006 Log Koc: 6.100 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 = 3.369 (BCF = 2336) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 9.26E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.337E+017 hours (5.569E+015 days) Half-Life from Model Lake : 1.458E+018 hours (6.076E+016 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 1.18e-005 2.65 1000 Water 4.99 1.44e+003 1000 Soil 67.4 2.88e+003 1000 Sediment 27.6 1.3e+004 0 Persistence Time: 3.9e+003 hr
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