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- Double-bond stereo
3-[(E)-({[(3,4-Dimethoxybenzoyl)amino]acetyl}hydrazono)methyl]phenyl 2-furoate
O=C(Oc2cc(\C=N\NC(=O)CNC(=O)c1ccc(OC)c(OC)c1)ccc2)c3occc3
InChI=1S/C23H21N3O7/c1-30-18-9-8-16(12-20(18)31-2)22(28)24-14-21(27)26-25-13-15-5-3-6-17(11-15)33-23(29)19-7-4-10-32-19/h3-13H,14H2,1-2H3,(H,24,28)(H,26,27)/b25-13+
MKOVQGDBYYDIDY-DHRITJCHSA-N
CSID:7872124, http://www.chemspider.com/Chemical-Structure.7872124.html (accessed 08:31, May 5, 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) = 1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.41 (Adapted Stein & Brown method) Melting Pt (deg C): 294.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.57E-016 (Modified Grain method) Subcooled liquid VP: 7.57E-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): 177.5 log Kow used: 1.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 197.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.19E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.533E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.07 (KowWin est) Log Kaw used: -14.766 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.836 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1808 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1713 (months ) Biowin4 (Primary Survey Model) : 3.7851 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3526 Biowin6 (MITI Non-Linear Model): 0.0693 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2583 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): 1.01E-010 Pa (7.57E-013 mm Hg) Log Koa (Koawin est ): 15.836 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.97E+004 Octanol/air (Koa) model: 1.68E+003 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 = 76.1182 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.686 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.497E+004 Log Koc: 4.397 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.742E-001 L/mol-sec Kb Half-Life at pH 8: 9.177 days Kb Half-Life at pH 7: 91.766 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.125 (BCF = 1.333) log Kow used: 1.07 (estimated) Volatilization from Water: Henry LC: 4.19E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.969E+013 hours (1.237E+012 days) Half-Life from Model Lake : 3.239E+014 hours (1.35E+013 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.00112 3.37 1000 Water 42.4 1.44e+003 1000 Soil 57.5 2.88e+003 1000 Sediment 0.0921 1.3e+004 0 Persistence Time: 1.3e+003 hr
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