Diethyl 2,5-bis(4-nitrophenoxy)terephthalate
[O-][N+](=O)c3ccc(Oc2c(cc(Oc1ccc([N+]([O-])=O)cc1)c(c2)C(=O)OCC)C(=O)OCC)cc3
InChI=1S/C24H20N2O10/c1-3-33-23(27)19-13-22(36-18-11-7-16(8-12-18)26(31)32)20(24(28)34-4-2)14-21(19)35-17-9-5-15(6-10-17)25(29)30/h5-14H,3-4H2,1-2H3
LXJLOCXWBIIPIL-UHFFFAOYSA-N
CSID:9126360, http://www.chemspider.com/Chemical-Structure.9126360.html (accessed 19:09, Apr 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.46 (Adapted Stein & Brown method) Melting Pt (deg C): 257.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-013 (Modified Grain method) Subcooled liquid VP: 9.69E-011 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): 0.02896 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016014 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-015 atm-m3/mole Group Method: 2.13E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.383E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -12.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5133 Biowin2 (Non-Linear Model) : 0.9733 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9271 (months ) Biowin4 (Primary Survey Model) : 3.5269 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1198 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0462 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): 1.29E-008 Pa (9.69E-011 mm Hg) Log Koa (Koawin est ): 17.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 232 Octanol/air (Koa) model: 1.05E+005 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 = 4.7660 E-12 cm3/molecule-sec Half-Life = 2.244 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.931 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.127E+004 Log Koc: 4.616 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.152E+000 L/mol-sec Kb Half-Life at pH 8: 6.963 days Kb Half-Life at pH 7: 69.632 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.930 (BCF = 851.3) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 2.13E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.124E+010 hours (2.552E+009 days) Half-Life from Model Lake : 6.681E+011 hours (2.784E+010 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 0.00144 53.9 1000 Water 7.15 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 11.4 1.3e+004 0 Persistence Time: 3.22e+003 hr
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