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- Double-bond stereo
4-Oxo-3-phenyl-4H-chromen-7-yl (2E)-3-(3-nitrophenyl)acrylate
c1ccc(cc1)c2coc3cc(ccc3c2=O)OC(=O)/C=C/c4cccc(c4)[N+](=O)[O-]
InChI=1S/C24H15NO6/c26-23(12-9-16-5-4-8-18(13-16)25(28)29)31-19-10-11-20-22(14-19)30-15-21(24(20)27)17-6-2-1-3-7-17/h1-15H/b12-9+
OOCVWGGXVCNEKP-FMIVXFBMSA-N
CSID:1314459, http://www.chemspider.com/Chemical-Structure.1314459.html (accessed 05:04, May 19, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.24 (Adapted Stein & Brown method) Melting Pt (deg C): 242.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-012 (Modified Grain method) Subcooled liquid VP: 6.26E-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): 0.06649 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0065412 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.05E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.250E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -11.781 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.691 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6867 Biowin2 (Non-Linear Model) : 0.9092 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1977 (months ) Biowin4 (Primary Survey Model) : 3.4317 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0686 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5676 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): 8.35E-008 Pa (6.26E-010 mm Hg) Log Koa (Koawin est ): 16.691 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 35.9 Octanol/air (Koa) model: 1.21E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.4344 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 75.0944 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.772 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.709 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 11.550000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 12.600000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.381 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.915E+004 Log Koc: 4.772 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.690E-001 L/mol-sec Kb Half-Life at pH 8: 11.992 days Kb Half-Life at pH 7: 119.917 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.238 (BCF = 173) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 4.05E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.939E+010 hours (1.225E+009 days) Half-Life from Model Lake : 3.206E+011 hours (1.336E+010 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.00037 1.42 1000 Water 6.53 1.44e+003 1000 Soil 77.1 2.88e+003 1000 Sediment 16.4 1.3e+004 0 Persistence Time: 3.38e+003 hr
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