Try beta.chemspider
3-{4-[(2-Chlorobenzyl)oxy]phenyl}-1H-pyrazole-5-carbohydrazide
c1ccc(c(c1)COc2ccc(cc2)c3cc([nH]n3)C(=O)NN)Cl
InChI=1S/C17H15ClN4O2/c18-14-4-2-1-3-12(14)10-24-13-7-5-11(6-8-13)15-9-16(22-21-15)17(23)20-19/h1-9H,10,19H2,(H,20,23)(H,21,22)
QNKJABKYALCFPG-UHFFFAOYSA-N
CSID:825541, http://www.chemspider.com/Chemical-Structure.825541.html (accessed 16:14, Jun 14, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.77 (Adapted Stein & Brown method) Melting Pt (deg C): 253.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.96E-013 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 38.28 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1133.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.844E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -16.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.793 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5338 Biowin2 (Non-Linear Model) : 0.1644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1769 (months ) Biowin4 (Primary Survey Model) : 3.2650 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4610 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2544 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): 2.05E-008 Pa (1.54E-010 mm Hg) Log Koa (Koawin est ): 18.793 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 146 Octanol/air (Koa) model: 1.52E+006 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 = 54.5920 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.351 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 : 1.047E+004 Log Koc: 4.020 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 = 1.331 (BCF = 21.43) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 1.72E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.302E+014 hours (2.626E+013 days) Half-Life from Model Lake : 6.875E+015 hours (2.865E+014 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 9.43e-008 4.7 1000 Water 13.2 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 0.149 1.3e+004 0 Persistence Time: 2.48e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight