- Double-bond stereo
3-[(E)-{[(5-Methyl-1H-pyrazol-3-yl)carbonyl]hydrazono}methyl]phenyl 3,4,5-trimethoxybenzoate
O=C(N\N=C\c2cccc(OC(=O)c1cc(OC)c(OC)c(OC)c1)c2)c3nnc(c3)C
InChI=1S/C22H22N4O6/c1-13-8-17(25-24-13)21(27)26-23-12-14-6-5-7-16(9-14)32-22(28)15-10-18(29-2)20(31-4)19(11-15)30-3/h5-12H,1-4H3,(H,24,25)(H,26,27)/b23-12+
STIOFRCOZUTIAS-FSJBWODESA-N
CSID:7864380, http://www.chemspider.com/Chemical-Structure.7864380.html (accessed 12:43, Mar 28, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.30 (Adapted Stein & Brown method) Melting Pt (deg C): 282.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.31E-015 (Modified Grain method) Subcooled liquid VP: 3.73E-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): 37.56 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.457 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.156E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -17.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1634 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1213 (months ) Biowin4 (Primary Survey Model) : 3.6070 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4277 Biowin6 (MITI Non-Linear Model): 0.0955 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2966 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): 4.97E-010 Pa (3.73E-012 mm Hg) Log Koa (Koawin est ): 19.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.03E+003 Octanol/air (Koa) model: 3.08E+006 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 = 140.9180 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.911 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 : 1.188E+004 Log Koc: 4.075 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.117E+000 L/mol-sec Kb Half-Life at pH 8: 7.179 days Kb Half-Life at pH 7: 71.793 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.807 (BCF = 6.41) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 1.78E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.887E+015 hours (2.87E+014 days) Half-Life from Model Lake : 7.513E+016 hours (3.131E+015 days) Removal In Wastewater Treatment: Total removal: 2.21 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 6.32e-007 1.82 1000 Water 24 1.44e+003 1000 Soil 75.9 2.88e+003 1000 Sediment 0.0906 1.3e+004 0 Persistence Time: 1.86e+003 hr
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