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4-[(4-{(1Z)-2-Cyano-3-[(3-methylphenyl)amino]-3-oxo-1-propen-1-yl}phenoxy)methyl]benzoate
[O-]C(=O)c1ccc(cc1)COc2ccc(cc2)/C=C(/C#N)C(=O)Nc3cc(ccc3)C
InChI=1S/C25H20N2O4/c1-17-3-2-4-22(13-17)27-24(28)21(15-26)14-18-7-11-23(12-8-18)31-16-19-5-9-20(10-6-19)25(29)30/h2-14H,16H2,1H3,(H,27,28)(H,29,30)/p-1/b21-14-
XBVJZOSQKYKZKR-STZFKDTASA-M
CSID:6118053, http://www.chemspider.com/Chemical-Structure.6118053.html (accessed 19:55, Aug 2, 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 662.11 (Adapted Stein & Brown method) Melting Pt (deg C): 288.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-015 (Modified Grain method) Subcooled liquid VP: 1.71E-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): 0.02259 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12601 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.45E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.925E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -17.851 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.461 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4318 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1060 (months ) Biowin4 (Primary Survey Model) : 3.4092 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3462 Biowin6 (MITI Non-Linear Model): 0.0552 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8860 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): 2.28E-010 Pa (1.71E-012 mm Hg) Log Koa (Koawin est ): 23.461 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+004 Octanol/air (Koa) model: 7.1E+010 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 = 144.5937 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.888 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) 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 : 7283 Log Koc: 3.862 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 = 0.750 (BCF = 5.623) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 3.45E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.447E+016 hours (1.436E+015 days) Half-Life from Model Lake : 3.76E+017 hours (1.567E+016 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.77 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 1.14e-007 1.76 1000 Water 3.61 1.44e+003 1000 Soil 58.4 2.88e+003 1000 Sediment 38 1.3e+004 0 Persistence Time: 4.51e+003 hr
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