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- Double-bond stereo
N'~1~,N'~2~-Bis[(1E)-1-(3-hydroxyphenyl)ethylidene]ethanedihydrazide
O=C(N/N=C(/c1cccc(O)c1)C)C(=O)N/N=C(/c2cc(O)ccc2)C
InChI=1S/C18H18N4O4/c1-11(13-5-3-7-15(23)9-13)19-21-17(25)18(26)22-20-12(2)14-6-4-8-16(24)10-14/h3-10,23-24H,1-2H3,(H,21,25)(H,22,26)/b19-11+,20-12+
CRQYGHDOMCMKLL-AYKLPDECSA-N
CSID:7902493, http://www.chemspider.com/Chemical-Structure.7902493.html (accessed 19:45, May 9, 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) = 2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.67 (Adapted Stein & Brown method) Melting Pt (deg C): 273.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-016 (Modified Grain method) Subcooled liquid VP: 7.56E-014 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): 61.46 log Kow used: 2.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41306 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.062E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (KowWin est) Log Kaw used: -18.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.226 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8105 Biowin2 (Non-Linear Model) : 0.4486 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5288 (weeks-months) Biowin4 (Primary Survey Model) : 3.4159 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1471 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0749 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): 1.01E-011 Pa (7.56E-014 mm Hg) Log Koa (Koawin est ): 21.226 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.98E+005 Octanol/air (Koa) model: 4.13E+008 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 = 158.4632 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.810 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 : 6.267E+004 Log Koc: 4.797 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 = 1.606 (BCF = 40.32) log Kow used: 2.99 (estimated) Volatilization from Water: Henry LC: 1.42E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.762E+016 hours (3.234E+015 days) Half-Life from Model Lake : 8.467E+017 hours (3.528E+016 days) Removal In Wastewater Treatment: Total removal: 5.61 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.48 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 2.46e-006 1.62 1000 Water 12.9 900 1000 Soil 86.8 1.8e+003 1000 Sediment 0.287 8.1e+003 0 Persistence Time: 1.78e+003 hr
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