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- Double-bond stereo
4-[(E)-({[(3,4-Dimethoxybenzoyl)amino]acetyl}hydrazono)methyl]phenyl benzoate
O=C(Oc1ccc(cc1)/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)cc2)c3ccccc3
InChI=1S/C25H23N3O6/c1-32-21-13-10-19(14-22(21)33-2)24(30)26-16-23(29)28-27-15-17-8-11-20(12-9-17)34-25(31)18-6-4-3-5-7-18/h3-15H,16H2,1-2H3,(H,26,30)(H,28,29)/b27-15+
GSGVHJIIRKMQJK-JFLMPSFJSA-N
CSID:7870004, http://www.chemspider.com/Chemical-Structure.7870004.html (accessed 17:56, Jul 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 695.56 (Adapted Stein & Brown method) Melting Pt (deg C): 303.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-016 (Modified Grain method) Subcooled liquid VP: 2.19E-013 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): 27.28 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.445 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.20E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.717E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -14.765 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3041 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1711 (months ) Biowin4 (Primary Survey Model) : 3.7755 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3392 Biowin6 (MITI Non-Linear Model): 0.0662 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2310 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): 2.92E-011 Pa (2.19E-013 mm Hg) Log Koa (Koawin est ): 16.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E+005 Octanol/air (Koa) model: 1.27E+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 = 39.6032 E-12 cm3/molecule-sec Half-Life = 0.270 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.241 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 : 4.606E+004 Log Koc: 4.663 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.650E-001 L/mol-sec Kb Half-Life at pH 8: 30.275 days Kb Half-Life at pH 7: 302.749 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.801 (BCF = 6.325) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 4.2E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.995E+013 hours (1.248E+012 days) Half-Life from Model Lake : 3.267E+014 hours (1.361E+013 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 0.00287 6.48 1000 Water 24.3 1.44e+003 1000 Soil 75.6 2.88e+003 1000 Sediment 0.0907 1.3e+004 0 Persistence Time: 1.83e+003 hr
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