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5-Nitro-2-[(4-nitrobenzyl)oxy]benzaldehyde
c1cc(ccc1COc2ccc(cc2C=O)[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C14H10N2O6/c17-8-11-7-13(16(20)21)5-6-14(11)22-9-10-1-3-12(4-2-10)15(18)19/h1-8H,9H2
XSINFCLTANMRDY-UHFFFAOYSA-N
CSID:2054834, http://www.chemspider.com/Chemical-Structure.2054834.html (accessed 17:30, May 21, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.69 (Adapted Stein & Brown method) Melting Pt (deg C): 183.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-008 (Modified Grain method) Subcooled liquid VP: 5.94E-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): 10.22 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0825 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.99E-013 atm-m3/mole Group Method: 2.03E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.176E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -10.389 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.519 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4101 Biowin2 (Non-Linear Model) : 0.9580 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1563 (months ) Biowin4 (Primary Survey Model) : 3.4687 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0462 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0332 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): 7.92E-005 Pa (5.94E-007 mm Hg) Log Koa (Koawin est ): 13.519 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0379 Octanol/air (Koa) model: 8.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.578 Mackay model : 0.752 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.0660 E-12 cm3/molecule-sec Half-Life = 0.444 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.333 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.665 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1270 Log Koc: 3.104 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 = 1.713 (BCF = 51.69) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 2.03E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.014E+007 hours (2.089E+006 days) Half-Life from Model Lake : 5.47E+008 hours (2.279E+007 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 0.000288 10.7 1000 Water 10.2 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.348 1.3e+004 0 Persistence Time: 2.73e+003 hr
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