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- Double-bond stereo
3-{2-[(2-Chlorobenzyl)oxy]phenyl}-N'-[(E)-(4-fluorophenyl)methylene]-1H-pyrazole-5-carbohydrazide
c1ccc(c(c1)COc2ccccc2c3cc([nH]n3)C(=O)N/N=C/c4ccc(cc4)F)Cl
InChI=1S/C24H18ClFN4O2/c25-20-7-3-1-5-17(20)15-32-23-8-4-2-6-19(23)21-13-22(29-28-21)24(31)30-27-14-16-9-11-18(26)12-10-16/h1-14H,15H2,(H,28,29)(H,30,31)/b27-14+
RWRQPTPTKYZBBI-MZJWZYIUSA-N
CSID:5276020, http://www.chemspider.com/Chemical-Structure.5276020.html (accessed 19:31, May 21, 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) = 5.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.88 (Adapted Stein & Brown method) Melting Pt (deg C): 290.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-015 (Modified Grain method) Subcooled liquid VP: 1.28E-012 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): 0.05029 log Kow used: 5.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024949 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.680E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.24 (KowWin est) Log Kaw used: -14.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3267 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5355 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1253 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3631 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6030 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): 1.71E-010 Pa (1.28E-012 mm Hg) Log Koa (Koawin est ): 19.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E+004 Octanol/air (Koa) model: 1E+007 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 = 59.4711 E-12 cm3/molecule-sec Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.158 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 : 1.284E+006 Log Koc: 6.109 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 = 3.338 (BCF = 2179) log Kow used: 5.24 (estimated) Volatilization from Water: Henry LC: 1.04E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.193E+013 hours (4.97E+011 days) Half-Life from Model Lake : 1.301E+014 hours (5.422E+012 days) Removal In Wastewater Treatment: Total removal: 83.98 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.26 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 0.000206 4.32 1000 Water 2.48 4.32e+003 1000 Soil 77.3 8.64e+003 1000 Sediment 20.2 3.89e+004 0 Persistence Time: 1.01e+004 hr
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