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- Double-bond stereo
N'-[(E)-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-3-phenyl-1H-pyrazole-5-carbohydrazide
Cc1c(c(n(n1)c2ccccc2)C)/C=N/NC(=O)c3cc(n[nH]3)c4ccccc4
InChI=1S/C22H20N6O/c1-15-19(16(2)28(27-15)18-11-7-4-8-12-18)14-23-26-22(29)21-13-20(24-25-21)17-9-5-3-6-10-17/h3-14H,1-2H3,(H,24,25)(H,26,29)/b23-14+
MVBKUFCOWPEERW-OEAKJJBVSA-N
CSID:4500094, http://www.chemspider.com/Chemical-Structure.4500094.html (accessed 14:47, Jun 15, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.58 (Adapted Stein & Brown method) Melting Pt (deg C): 284.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.86E-015 (Modified Grain method) Subcooled liquid VP: 2.88E-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): 3.658 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3239 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.63E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.338E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -17.506 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.036 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9300 Biowin2 (Non-Linear Model) : 0.9090 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2439 (months ) Biowin4 (Primary Survey Model) : 3.1658 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2680 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4877 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): 3.84E-010 Pa (2.88E-012 mm Hg) Log Koa (Koawin est ): 21.036 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.81E+003 Octanol/air (Koa) model: 2.67E+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 = 76.8477 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.670 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 : 1.016E+005 Log Koc: 5.007 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 = 2.022 (BCF = 105.2) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 7.63E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.505E+016 hours (6.269E+014 days) Half-Life from Model Lake : 1.641E+017 hours (6.839E+015 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 2.33e-007 3.34 1000 Water 9.15 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.849 1.3e+004 0 Persistence Time: 2.84e+003 hr
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