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6-{[(2E)-2-(Benzoylamino)-3-(2-furyl)-2-propenoyl]amino}hexanoate
[O-]C(=O)CCCCCNC(=O)C(/NC(=O)c1ccccc1)=C\c2occc2
InChI=1S/C20H22N2O5/c23-18(24)11-5-2-6-12-21-20(26)17(14-16-10-7-13-27-16)22-19(25)15-8-3-1-4-9-15/h1,3-4,7-10,13-14H,2,5-6,11-12H2,(H,21,26)(H,22,25)(H,23,24)/p-1/b17-14+
WDOCAZSGXBOAKQ-SAPNQHFASA-M
CSID:5446891, http://www.chemspider.com/Chemical-Structure.5446891.html (accessed 05:24, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.25 (Adapted Stein & Brown method) Melting Pt (deg C): 273.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-014 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 11.49 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2621.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.83E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.247E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -14.623 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.673 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1923 Biowin2 (Non-Linear Model) : 0.9962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6588 (weeks-months) Biowin4 (Primary Survey Model) : 4.1146 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3636 Biowin6 (MITI Non-Linear Model): 0.1068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6017 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): 1.59E-009 Pa (1.19E-011 mm Hg) Log Koa (Koawin est ): 17.673 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+003 Octanol/air (Koa) model: 1.16E+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 = 79.4337 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.616 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 3598 Log Koc: 3.556 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 5.83E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.933E+013 hours (8.053E+011 days) Half-Life from Model Lake : 2.109E+014 hours (8.785E+012 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 6.41e-005 2.59 1000 Water 12.7 900 1000 Soil 87 1.8e+003 1000 Sediment 0.322 8.1e+003 0 Persistence Time: 1.79e+003 hr
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