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- Double-bond stereo
4-({4-[(1Z)-3-Anilino-2-cyano-3-oxo-1-propen-1-yl]phenoxy}methyl)benzoic acid
c1ccc(cc1)NC(=O)/C(=C\c2ccc(cc2)OCc3ccc(cc3)C(=O)O)/C#N
InChI=1S/C24H18N2O4/c25-15-20(23(27)26-21-4-2-1-3-5-21)14-17-8-12-22(13-9-17)30-16-18-6-10-19(11-7-18)24(28)29/h1-14H,16H2,(H,26,27)(H,28,29)/b20-14-
NDMFIGJIFIOCKP-ZHZULCJRSA-N
CSID:1477731, http://www.chemspider.com/Chemical-Structure.1477731.html (accessed 16:36, May 9, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.51 (Adapted Stein & Brown method) Melting Pt (deg C): 282.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.85E-015 (Modified Grain method) Subcooled liquid VP: 3.47E-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): 0.08098 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40806 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 : 3.12E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.140E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -17.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.954 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5119 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2339 (months ) Biowin4 (Primary Survey Model) : 3.5029 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3546 Biowin6 (MITI Non-Linear Model): 0.0677 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3915 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): 4.63E-010 Pa (3.47E-012 mm Hg) Log Koa (Koawin est ): 22.954 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.48E+003 Octanol/air (Koa) model: 2.21E+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 = 75.7529 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.694 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 : 4497 Log Koc: 3.653 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: 5.06 (estimated) Volatilization from Water: Henry LC: 3.12E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.746E+016 hours (1.561E+015 days) Half-Life from Model Lake : 4.086E+017 hours (1.703E+016 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 6.22e-008 3.35 1000 Water 5.92 1.44e+003 1000 Soil 73.5 2.88e+003 1000 Sediment 20.6 1.3e+004 0 Persistence Time: 3.58e+003 hr
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