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1-[4-(4-Nitrophenoxy)phenyl]-2-[4-(2-quinoxalinyl)phenoxy]ethanone
c1ccc2c(c1)ncc(n2)c3ccc(cc3)OCC(=O)c4ccc(cc4)Oc5ccc(cc5)[N+](=O)[O-]
InChI=1S/C28H19N3O5/c32-28(20-7-13-23(14-8-20)36-24-15-9-21(10-16-24)31(33)34)18-35-22-11-5-19(6-12-22)27-17-29-25-3-1-2-4-26(25)30-27/h1-17H,18H2
HSGNHAYISXDLDQ-UHFFFAOYSA-N
CSID:12548465, http://www.chemspider.com/Chemical-Structure.12548465.html (accessed 08:16, May 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.47 (Adapted Stein & Brown method) Melting Pt (deg C): 287.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-015 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 0.005773 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011812 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-016 atm-m3/mole Group Method: 1.17E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.514E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -14.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.047 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4858 Biowin2 (Non-Linear Model) : 0.0965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8357 (months ) Biowin4 (Primary Survey Model) : 3.1825 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1986 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0102 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): 2.52E-010 Pa (1.89E-012 mm Hg) Log Koa (Koawin est ): 20.047 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19E+004 Octanol/air (Koa) model: 2.74E+007 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 = 27.1227 E-12 cm3/molecule-sec Half-Life = 0.394 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.732 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 : 6.647E+005 Log Koc: 5.823 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 = 2.831 (BCF = 677.1) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 1.05E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.218E+013 hours (5.077E+011 days) Half-Life from Model Lake : 1.329E+014 hours (5.538E+012 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 0.000303 9.47 1000 Water 3.36 1.44e+003 1000 Soil 56.6 2.88e+003 1000 Sediment 40 1.3e+004 0 Persistence Time: 4.64e+003 hr
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