- Double-bond stereo
N'-[(E)-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carbohydrazide
CCOc1ccc(cc1)c2cc([nH]n2)C(=O)N/N=C/c3c(nn(c3C)c4ccccc4)C
InChI=1S/C24H24N6O2/c1-4-32-20-12-10-18(11-13-20)22-14-23(27-26-22)24(31)28-25-15-21-16(2)29-30(17(21)3)19-8-6-5-7-9-19/h5-15H,4H2,1-3H3,(H,26,27)(H,28,31)/b25-15+
HLCRLAWONYORLO-MFKUBSTISA-N
CSID:5259352, http://www.chemspider.com/Chemical-Structure.5259352.html (accessed 09:50, Mar 29, 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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 688.84 (Adapted Stein & Brown method) Melting Pt (deg C): 300.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-016 (Modified Grain method) Subcooled liquid VP: 3.32E-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): 0.6326 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65854 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.460E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -18.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.721 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9129 Biowin2 (Non-Linear Model) : 0.8934 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0664 (months ) Biowin4 (Primary Survey Model) : 3.1745 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1622 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4861 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): 4.43E-011 Pa (3.32E-013 mm Hg) Log Koa (Koawin est ): 22.721 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.78E+004 Octanol/air (Koa) model: 1.29E+010 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 = 94.9962 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.351 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 : 1.334E+005 Log Koc: 5.125 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 = 2.462 (BCF = 290) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 5.99E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.023E+017 hours (8.43E+015 days) Half-Life from Model Lake : 2.207E+018 hours (9.197E+016 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 1.69e-007 2.7 1000 Water 8.35 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 3.27 1.3e+004 0 Persistence Time: 2.95e+003 hr
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