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- Double-bond stereo
3-(2-Chlorophenyl)-N'-[(E)-(2-chlorophenyl)methylene]-1H-pyrazole-5-carbohydrazide
c1ccc(c(c1)/C=N/NC(=O)c2cc(n[nH]2)c3ccccc3Cl)Cl
InChI=1S/C17H12Cl2N4O/c18-13-7-3-1-5-11(13)10-20-23-17(24)16-9-15(21-22-16)12-6-2-4-8-14(12)19/h1-10H,(H,21,22)(H,23,24)/b20-10+
IFLWOUJIPMPBEO-KEBDBYFISA-N
CSID:5261647, http://www.chemspider.com/Chemical-Structure.5261647.html (accessed 12:10, May 11, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.44 (Adapted Stein & Brown method) Melting Pt (deg C): 250.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.48E-013 (Modified Grain method) Subcooled liquid VP: 2.38E-010 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): 2.546 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7041 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.574E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -12.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2117 Biowin2 (Non-Linear Model) : 0.0022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9921 (months ) Biowin4 (Primary Survey Model) : 2.9988 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2800 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7942 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): 3.17E-008 Pa (2.38E-010 mm Hg) Log Koa (Koawin est ): 16.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 94.5 Octanol/air (Koa) model: 3.46E+003 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 = 29.5020 E-12 cm3/molecule-sec Half-Life = 0.363 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.351 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 : 4.485E+004 Log Koc: 4.652 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 = 2.303 (BCF = 200.8) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 1.38E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.041E+010 hours (3.35E+009 days) Half-Life from Model Lake : 8.772E+011 hours (3.655E+010 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 0.000407 8.7 1000 Water 8.63 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 2.02 1.3e+004 0 Persistence Time: 2.9e+003 hr
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