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- Double-bond stereo
N'-[(E)-{4-[(2,4-Dichlorobenzyl)oxy]phenyl}methylene]nicotinohydrazide
c1cc(cnc1)C(=O)N/N=C/c2ccc(cc2)OCc3ccc(cc3Cl)Cl
InChI=1S/C20H15Cl2N3O2/c21-17-6-5-16(19(22)10-17)13-27-18-7-3-14(4-8-18)11-24-25-20(26)15-2-1-9-23-12-15/h1-12H,13H2,(H,25,26)/b24-11+
HTJGRKXWVHMGNZ-BHGWPJFGSA-N
CSID:5269224, http://www.chemspider.com/Chemical-Structure.5269224.html (accessed 05:16, Apr 27, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.52 (Adapted Stein & Brown method) Melting Pt (deg C): 239.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.48E-012 (Modified Grain method) Subcooled liquid VP: 9.33E-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): 0.3132 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1917 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.533E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -13.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.844 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1695 Biowin2 (Non-Linear Model) : 0.0022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6291 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9979 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2796 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1734 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): 1.24E-007 Pa (9.33E-010 mm Hg) Log Koa (Koawin est ): 17.844 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24.1 Octanol/air (Koa) model: 1.71E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.5276 E-12 cm3/molecule-sec Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.167 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.667E+005 Log Koc: 5.753 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 = 2.896 (BCF = 787.4) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 1.64E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.142E+011 hours (2.976E+010 days) Half-Life from Model Lake : 7.792E+012 hours (3.247E+011 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 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 3.86e-006 6.33 1000 Water 3.38 4.32e+003 1000 Soil 88.9 8.64e+003 1000 Sediment 7.73 3.89e+004 0 Persistence Time: 8.81e+003 hr
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