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5-Methoxy-2-[3-(4-methylphenyl)acryloyl]phenyl 4-nitrobenzoate
Cc1ccc(cc1)C=CC(=O)c2ccc(cc2OC(=O)c3ccc(cc3)[N+](=O)[O-])OC
InChI=1S/C24H19NO6/c1-16-3-5-17(6-4-16)7-14-22(26)21-13-12-20(30-2)15-23(21)31-24(27)18-8-10-19(11-9-18)25(28)29/h3-15H,1-2H3
AQRDWFYWVWELBE-UHFFFAOYSA-N
CSID:2192912, http://www.chemspider.com/Chemical-Structure.2192912.html (accessed 23:33, Apr 24, 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) = 5.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.56 (Adapted Stein & Brown method) Melting Pt (deg C): 233.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-011 (Modified Grain method) Subcooled liquid VP: 2.01E-009 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): 0.03847 log Kow used: 5.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.053862 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.628E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.16 (KowWin est) Log Kaw used: -11.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.396 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6114 Biowin2 (Non-Linear Model) : 0.7359 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0919 (months ) Biowin4 (Primary Survey Model) : 3.3524 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0841 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0681 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): 2.68E-007 Pa (2.01E-009 mm Hg) Log Koa (Koawin est ): 16.396 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.2 Octanol/air (Koa) model: 6.11E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.8637 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 48.5237 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.799 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.645 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] Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.98E+004 Log Koc: 4.697 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.504E+001 L/mol-sec Kb Half-Life at pH 8: 7.688 hours Kb Half-Life at pH 7: 3.203 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.430 (BCF = 268.9) log Kow used: 5.16 (estimated) Volatilization from Water: Henry LC: 1.42E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.424E+009 hours (3.51E+008 days) Half-Life from Model Lake : 9.19E+010 hours (3.829E+009 days) Removal In Wastewater Treatment: Total removal: 82.17 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.46 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 0.000356 4.61 1000 Water 5.51 1.44e+003 1000 Soil 70.7 2.88e+003 1000 Sediment 23.7 1.3e+004 0 Persistence Time: 3.71e+003 hr
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