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- Double-bond stereo
3,4,5-Triethoxy-N-{2-[(2E)-2-(2-ethoxybenzylidene)hydrazino]-2-oxoethyl}benzamide
O=C(N/N=C/c1ccccc1OCC)CNC(=O)c2cc(OCC)c(OCC)c(OCC)c2
InChI=1S/C24H31N3O6/c1-5-30-19-12-10-9-11-17(19)15-26-27-22(28)16-25-24(29)18-13-20(31-6-2)23(33-8-4)21(14-18)32-7-3/h9-15H,5-8,16H2,1-4H3,(H,25,29)(H,27,28)/b26-15+
WQGMWRASXJANSN-CVKSISIWSA-N
CSID:7886851, http://www.chemspider.com/Chemical-Structure.7886851.html (accessed 16:57, May 17, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.36 (Adapted Stein & Brown method) Melting Pt (deg C): 290.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-015 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 5.332 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5208 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.558E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -14.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.915 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2675 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9014 (months ) Biowin4 (Primary Survey Model) : 3.7015 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5468 Biowin6 (MITI Non-Linear Model): 0.2146 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2524 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): 1.65E-010 Pa (1.24E-012 mm Hg) Log Koa (Koawin est ): 16.915 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E+004 Octanol/air (Koa) model: 2.02E+004 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 = 152.8519 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.840 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 : 5.323E+005 Log Koc: 5.726 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 = 1.463 (BCF = 29.03) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 1.92E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.523E+012 hours (2.718E+011 days) Half-Life from Model Lake : 7.116E+013 hours (2.965E+012 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 0.00151 1.68 1000 Water 12 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 0.194 1.3e+004 0 Persistence Time: 2.53e+003 hr
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