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9-{3-Ethoxy-4-[(4-nitrobenzyl)oxy]phenyl}-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CCOc1cc(ccc1OCc2ccc(cc2)[N+](=O)[O-])C3C4=C(CCCC4=O)OC5=C3C(=O)CCC5
InChI=1S/C28H27NO7/c1-2-34-25-15-18(11-14-22(25)35-16-17-9-12-19(13-10-17)29(32)33)26-27-20(30)5-3-7-23(27)36-24-8-4-6-21(31)28(24)26/h9-15,26H,2-8,16H2,1H3
RRGKERYMFZIVJT-UHFFFAOYSA-N
CSID:1715546, http://www.chemspider.com/Chemical-Structure.1715546.html (accessed 02:20, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.32 (Adapted Stein & Brown method) Melting Pt (deg C): 274.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-014 (Modified Grain method) Subcooled liquid VP: 9.87E-012 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): 0.01086 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0016621 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.60E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.032E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -13.640 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.900 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1942 Biowin2 (Non-Linear Model) : 0.0033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7031 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0646 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1441 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5934 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): 1.32E-009 Pa (9.87E-012 mm Hg) Log Koa (Koawin est ): 18.900 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28E+003 Octanol/air (Koa) model: 1.95E+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 = 269.5286 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.573 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 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 : 1.689E+004 Log Koc: 4.228 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.354 (BCF = 2259) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 5.6E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.313E+012 hours (9.638E+010 days) Half-Life from Model Lake : 2.524E+013 hours (1.051E+012 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.000127 0.63 1000 Water 2.46 4.32e+003 1000 Soil 76.6 8.64e+003 1000 Sediment 20.9 3.89e+004 0 Persistence Time: 1.01e+004 hr
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