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2-(3-Methoxy-3-oxo-1-propen-1-yl)phenyl 3,5-dinitrobenzoate
COC(=O)C=Cc1ccccc1OC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C17H12N2O8/c1-26-16(20)7-6-11-4-2-3-5-15(11)27-17(21)12-8-13(18(22)23)10-14(9-12)19(24)25/h2-10H,1H3
SYWVTABFFAVCJM-UHFFFAOYSA-N
CSID:4369543, http://www.chemspider.com/Chemical-Structure.4369543.html (accessed 05:38, Jun 6, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.18 (Adapted Stein & Brown method) Melting Pt (deg C): 186.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-009 (Modified Grain method) Subcooled liquid VP: 9.19E-008 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): 4.643 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0938 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Dinitrobenzenes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.005E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -11.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.241 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3086 Biowin2 (Non-Linear Model) : 0.7035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3177 (weeks-months) Biowin4 (Primary Survey Model) : 3.5518 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0128 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1430 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): 1.23E-005 Pa (9.19E-008 mm Hg) Log Koa (Koawin est ): 14.241 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.245 Octanol/air (Koa) model: 42.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.898 Mackay model : 0.951 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.8545 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 24.5145 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.873 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.236 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): 0.925 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3584 Log Koc: 3.554 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.233E+002 L/mol-sec Kb Half-Life at pH 8: 22.077 minutes Kb Half-Life at pH 7: 3.679 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.644 (BCF = 44.07) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 1.54E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.336E+009 hours (3.056E+008 days) Half-Life from Model Lake : 8.002E+010 hours (3.334E+009 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 1.54e-005 8.11 1000 Water 12.7 900 1000 Soil 87 1.8e+003 1000 Sediment 0.316 8.1e+003 0 Persistence Time: 1.79e+003 hr
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