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4-[(1,3-Dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]-2-methoxyphenyl 4-nitrobenzoate
COc1cc(ccc1OC(=O)c2ccc(cc2)[N+](=O)[O-])C=C3C(=O)c4ccccc4C3=O
InChI=1S/C24H15NO7/c1-31-21-13-14(12-19-22(26)17-4-2-3-5-18(17)23(19)27)6-11-20(21)32-24(28)15-7-9-16(10-8-15)25(29)30/h2-13H,1H3
POXZQUFRWAJTRX-UHFFFAOYSA-N
CSID:12108668, http://www.chemspider.com/Chemical-Structure.12108668.html (accessed 01:55, Jul 4, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.67 (Adapted Stein & Brown method) Melting Pt (deg C): 254.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.01E-013 (Modified Grain method) Subcooled liquid VP: 1.29E-010 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): 0.1501 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01808 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 : 4.90E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.509E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -14.698 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.078 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5578 Biowin2 (Non-Linear Model) : 0.4563 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1178 (months ) Biowin4 (Primary Survey Model) : 3.3815 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1186 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0147 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): 1.72E-008 Pa (1.29E-010 mm Hg) Log Koa (Koawin est ): 19.078 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 174 Octanol/air (Koa) model: 2.94E+006 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 = 27.2291 E-12 cm3/molecule-sec Half-Life = 0.393 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.714 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 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 : 5300 Log Koc: 3.724 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.878E+001 L/mol-sec Kb Half-Life at pH 8: 10.252 hours Kb Half-Life at pH 7: 4.272 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.829 (BCF = 67.45) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 4.9E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.476E+013 hours (1.032E+012 days) Half-Life from Model Lake : 2.701E+014 hours (1.125E+013 days) Removal In Wastewater Treatment: Total removal: 49.60 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.12 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 2.63e-006 5.48 1000 Water 7.92 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 5.91 1.3e+004 0 Persistence Time: 3.04e+003 hr
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