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- Double-bond stereo
3-(2,4-Dichlorophenyl)-N'-[(E)-(3-hydroxyphenyl)methylene]-1H-pyrazole-5-carbohydrazide
c1cc(cc(c1)O)/C=N/NC(=O)c2cc(n[nH]2)c3ccc(cc3Cl)Cl
InChI=1S/C17H12Cl2N4O2/c18-11-4-5-13(14(19)7-11)15-8-16(22-21-15)17(25)23-20-9-10-2-1-3-12(24)6-10/h1-9,24H,(H,21,22)(H,23,25)/b20-9+
CVGMFCXEPHKRSH-AWQFTUOYSA-N
CSID:5264023, http://www.chemspider.com/Chemical-Structure.5264023.html (accessed 04:04, May 18, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.28 (Adapted Stein & Brown method) Melting Pt (deg C): 266.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.79E-015 (Modified Grain method) Subcooled liquid VP: 2.14E-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): 19.88 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80.287 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.190E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -16.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.650 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3199 Biowin2 (Non-Linear Model) : 0.0043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0132 (months ) Biowin4 (Primary Survey Model) : 3.0154 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2716 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6181 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): 2.85E-010 Pa (2.14E-012 mm Hg) Log Koa (Koawin est ): 19.650 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E+004 Octanol/air (Koa) model: 1.1E+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 = 101.1697 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.269 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 : 7.116E+004 Log Koc: 4.852 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 = 1.933 (BCF = 85.72) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 1.44E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.876E+014 hours (3.282E+013 days) Half-Life from Model Lake : 8.592E+015 hours (3.58E+014 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 5.37e-006 2.54 1000 Water 9.36 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.658 1.3e+004 0 Persistence Time: 2.81e+003 hr
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