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- Double-bond stereo
2-Methoxy-5-{(Z)-[(3-nitrobenzoyl)hydrazono]methyl}phenyl 4-methylbenzoate
Cc1ccc(cc1)C(=O)Oc2cc(ccc2OC)/C=N\NC(=O)c3cccc(c3)[N+](=O)[O-]
InChI=1S/C23H19N3O6/c1-15-6-9-17(10-7-15)23(28)32-21-12-16(8-11-20(21)31-2)14-24-25-22(27)18-4-3-5-19(13-18)26(29)30/h3-14H,1-2H3,(H,25,27)/b24-14-
XSKVKQDNZHYPIW-OYKKKHCWSA-N
CSID:4559231, http://www.chemspider.com/Chemical-Structure.4559231.html (accessed 05:34, Jun 1, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.75 (Adapted Stein & Brown method) Melting Pt (deg C): 268.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.74E-014 (Modified Grain method) Subcooled liquid VP: 2.24E-011 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): 0.1711 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19454 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.580E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -13.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.202 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5969 Biowin2 (Non-Linear Model) : 0.7774 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0790 (months ) Biowin4 (Primary Survey Model) : 3.3516 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1034 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4961 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): 2.99E-009 Pa (2.24E-011 mm Hg) Log Koa (Koawin est ): 18.202 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E+003 Octanol/air (Koa) model: 3.91E+005 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 = 32.2753 E-12 cm3/molecule-sec Half-Life = 0.331 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.977 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 : 1.025E+005 Log Koc: 5.011 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.695E-001 L/mol-sec Kb Half-Life at pH 8: 47.324 days Kb Half-Life at pH 7: 1.296 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.595 (BCF = 393.4) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 2.93E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.16E+012 hours (1.733E+011 days) Half-Life from Model Lake : 4.538E+013 hours (1.891E+012 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 9.86e-005 7.95 1000 Water 8.09 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.77 1.3e+004 0 Persistence Time: 3e+003 hr
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