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- Double-bond stereo
2-Methoxy-4-{(E)-[(3,4,5-trimethoxybenzoyl)hydrazono]methyl}phenyl acetate
O=C(Oc1ccc(cc1OC)/C=N/NC(=O)c2cc(OC)c(OC)c(OC)c2)C
InChI=1S/C20H22N2O7/c1-12(23)29-15-7-6-13(8-16(15)25-2)11-21-22-20(24)14-9-17(26-3)19(28-5)18(10-14)27-4/h6-11H,1-5H3,(H,22,24)/b21-11+
BHWJYQJHJVEJGW-SRZZPIQSSA-N
CSID:7894894, http://www.chemspider.com/Chemical-Structure.7894894.html (accessed 17:00, May 21, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.88 (Adapted Stein & Brown method) Melting Pt (deg C): 236.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.25E-012 (Modified Grain method) Subcooled liquid VP: 1.38E-009 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): 61.5 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.3051 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.04E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.242E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -14.541 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.511 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2578 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2176 (months ) Biowin4 (Primary Survey Model) : 3.8046 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6730 Biowin6 (MITI Non-Linear Model): 0.4027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8781 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): 1.84E-007 Pa (1.38E-009 mm Hg) Log Koa (Koawin est ): 16.511 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.3 Octanol/air (Koa) model: 7.96E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.7426 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.953 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 : 1.709E+004 Log Koc: 4.233 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.480E-001 L/mol-sec Kb Half-Life at pH 8: 9.460 days Kb Half-Life at pH 7: 94.598 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.817 (BCF = 6.559) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 7.04E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.668E+013 hours (6.951E+011 days) Half-Life from Model Lake : 1.82E+014 hours (7.583E+012 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 5.19e-007 1.91 1000 Water 23.8 1.44e+003 1000 Soil 76.1 2.88e+003 1000 Sediment 0.0908 1.3e+004 0 Persistence Time: 1.87e+003 hr
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