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- Double-bond stereo
Ethyl {(3E)-3-[({[(2E)-3-(2-furyl)-2-propenoyl]amino}acetyl)hydrazono]-2-oxo-2,3-dihydro-1H-indol-1-yl}acetate
CCOC(=O)CN1c2ccccc2/C(=N\NC(=O)CNC(=O)/C=C/c3ccco3)/C1=O
InChI=1S/C21H20N4O6/c1-2-30-19(28)13-25-16-8-4-3-7-15(16)20(21(25)29)24-23-18(27)12-22-17(26)10-9-14-6-5-11-31-14/h3-11H,2,12-13H2,1H3,(H,22,26)(H,23,27)/b10-9+,24-20+
OLIFZMBVKZNNEG-LSMNOTBCSA-N
CSID:4609779, http://www.chemspider.com/Chemical-Structure.4609779.html (accessed 16:00, May 12, 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) = 0.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.00 (Adapted Stein & Brown method) Melting Pt (deg C): 302.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-016 (Modified Grain method) Subcooled liquid VP: 2.73E-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): 917.6 log Kow used: 0.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43786 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.89E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.327E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.43 (KowWin est) Log Kaw used: -15.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.048 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1400 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2931 (weeks-months) Biowin4 (Primary Survey Model) : 3.8752 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2651 Biowin6 (MITI Non-Linear Model): 0.0355 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9445 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): 3.64E-011 Pa (2.73E-013 mm Hg) Log Koa (Koawin est ): 16.048 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.24E+004 Octanol/air (Koa) model: 2.74E+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 = 89.4328 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 92.0928 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.435 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.394 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 4.338E+004 Log Koc: 4.637 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.741E-001 L/mol-sec Kb Half-Life at pH 8: 13.973 days Kb Half-Life at pH 7: 139.728 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.43 (estimated) Volatilization from Water: Henry LC: 5.89E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.048E+014 hours (8.533E+012 days) Half-Life from Model Lake : 2.234E+015 hours (9.308E+013 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0006 2.59 1000 Water 44.7 900 1000 Soil 55.2 1.8e+003 1000 Sediment 0.0881 8.1e+003 0 Persistence Time: 995 hr
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