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3-Bromo-5-ethoxy-4-[(4-nitrobenzyl)oxy]benzaldehyde
CCOc1cc(cc(c1OCc2ccc(cc2)[N+](=O)[O-])Br)C=O
InChI=1S/C16H14BrNO5/c1-2-22-15-8-12(9-19)7-14(17)16(15)23-10-11-3-5-13(6-4-11)18(20)21/h3-9H,2,10H2,1H3
WAYBFKKUFWRQJX-UHFFFAOYSA-N
CSID:1141379, http://www.chemspider.com/Chemical-Structure.1141379.html (accessed 02:48, Jul 5, 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) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.96 (Adapted Stein & Brown method) Melting Pt (deg C): 192.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.76E-009 (Modified Grain method) Subcooled liquid VP: 3.3E-007 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): 0.379 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29617 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.92E-012 atm-m3/mole Group Method: 1.12E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.603E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -9.490 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.750 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6996 Biowin2 (Non-Linear Model) : 0.9939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9595 (months ) Biowin4 (Primary Survey Model) : 3.3882 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4055 Biowin6 (MITI Non-Linear Model): 0.0513 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4671 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): 4.4E-005 Pa (3.3E-007 mm Hg) Log Koa (Koawin est ): 13.750 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0682 Octanol/air (Koa) model: 13.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.711 Mackay model : 0.845 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.2937 E-12 cm3/molecule-sec Half-Life = 0.303 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.637 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.778 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2390 Log Koc: 3.378 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 = 2.582 (BCF = 381.6) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 1.12E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.019E+006 hours (4.247E+004 days) Half-Life from Model Lake : 1.112E+007 hours (4.633E+005 days) Removal In Wastewater Treatment: Total removal: 43.12 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 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 0.0193 7.27 1000 Water 8.61 1.44e+003 1000 Soil 86.5 2.88e+003 1000 Sediment 4.84 1.3e+004 0 Persistence Time: 2.78e+003 hr
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