- Double-bond stereo
2-(4-Nitrophenyl)-2-oxoethyl (2E)-3-phenylacrylate
c1ccc(cc1)/C=C/C(=O)OCC(=O)c2ccc(cc2)[N+](=O)[O-]
InChI=1S/C17H13NO5/c19-16(14-7-9-15(10-8-14)18(21)22)12-23-17(20)11-6-13-4-2-1-3-5-13/h1-11H,12H2/b11-6+
ABIAIGRTEDYPIL-IZZDOVSWSA-N
CSID:602363, http://www.chemspider.com/Chemical-Structure.602363.html (accessed 02:34, Mar 29, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.76 (Adapted Stein & Brown method) Melting Pt (deg C): 173.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-008 (Modified Grain method) Subcooled liquid VP: 1.05E-006 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): 11.41 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.525 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-011 atm-m3/mole Group Method: 4.35E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.073E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -9.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.221 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6034 Biowin2 (Non-Linear Model) : 0.8184 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4814 (weeks-months) Biowin4 (Primary Survey Model) : 3.5019 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1957 Biowin6 (MITI Non-Linear Model): 0.0177 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3598 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): 0.00014 Pa (1.05E-006 mm Hg) Log Koa (Koawin est ): 12.221 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0214 Octanol/air (Koa) model: 0.408 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.436 Mackay model : 0.632 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.8493 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 25.5093 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.617 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.032 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): 0.534 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2066 Log Koc: 3.315 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.873E-001 L/mol-sec Kb Half-Life at pH 8: 42.833 days Kb Half-Life at pH 7: 1.173 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.782 (BCF = 6.056) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 1.54E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.708E+007 hours (2.795E+006 days) Half-Life from Model Lake : 7.318E+008 hours (3.049E+007 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 0.000237 7.86 1000 Water 12.8 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.304 8.1e+003 0 Persistence Time: 1.78e+003 hr
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