Try beta.chemspider
- Double-bond stereo
(2Z)-3-Oxo-2-[(2E)-3-phenyl-2-propen-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl 4-nitrobenzoate
c1ccc(cc1)/C=C/C=C\2/C(=O)c3ccc(cc3O2)OC(=O)c4ccc(cc4)[N+](=O)[O-]
InChI=1S/C24H15NO6/c26-23-20-14-13-19(30-24(27)17-9-11-18(12-10-17)25(28)29)15-22(20)31-21(23)8-4-7-16-5-2-1-3-6-16/h1-15H/b7-4+,21-8-
ATFLMTPSCXDMKD-KACMKLLYSA-N
CSID:1528687, http://www.chemspider.com/Chemical-Structure.1528687.html (accessed 07:08, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.20 (Adapted Stein & Brown method) Melting Pt (deg C): 242.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-012 (Modified Grain method) Subcooled liquid VP: 6.27E-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): 0.0416 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0087194 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.609E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -9.907 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.047 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): 8.36E-008 Pa (6.27E-010 mm Hg) Log Koa (Koawin est ): 15.047 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 35.9 Octanol/air (Koa) model: 274 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 = 88.7056 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.447 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.600002 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 33.956 Min 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 : 9.687E+001 L/mol-sec Kb Half-Life at pH 8: 1.987 hours Kb Half-Life at pH 7: 19.874 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.422 (BCF = 264) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 3.03E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.929E+008 hours (1.637E+007 days) Half-Life from Model Lake : 4.286E+009 hours (1.786E+008 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 0.00686 0.473 1000 Water 7.29 1.44e+003 1000 Soil 62.6 2.88e+003 1000 Sediment 30.1 1.3e+004 0 Persistence Time: 2.62e+003 hr
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