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- Double-bond stereo
N'-[(E)-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-3-(2-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
Cc1c(c(n(n1)c2ccccc2)C)/C=N/NC(=O)c3cc(n[nH]3)c4ccccc4OC
InChI=1S/C23H22N6O2/c1-15-19(16(2)29(28-15)17-9-5-4-6-10-17)14-24-27-23(30)21-13-20(25-26-21)18-11-7-8-12-22(18)31-3/h4-14H,1-3H3,(H,25,26)(H,27,30)/b24-14+
YMLPODYQHQHBGE-ZVHZXABRSA-N
CSID:5269517, http://www.chemspider.com/Chemical-Structure.5269517.html (accessed 04:47, Jun 13, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 677.23 (Adapted Stein & Brown method) Melting Pt (deg C): 295.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.6E-016 (Modified Grain method) Subcooled liquid VP: 6.77E-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): 2.033 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1935 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.51E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.770E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -18.734 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.354 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9196 Biowin2 (Non-Linear Model) : 0.9109 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0974 (months ) Biowin4 (Primary Survey Model) : 3.1947 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1699 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5120 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): 9.03E-011 Pa (6.77E-013 mm Hg) Log Koa (Koawin est ): 22.354 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.32E+004 Octanol/air (Koa) model: 5.55E+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 = 89.6524 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.432 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 : 7.386E+004 Log Koc: 4.868 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 = 2.084 (BCF = 121.4) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 4.51E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.643E+017 hours (1.101E+016 days) Half-Life from Model Lake : 2.883E+018 hours (1.201E+017 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 6.23e-008 2.86 1000 Water 9 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 1.05 1.3e+004 0 Persistence Time: 2.85e+003 hr
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