4-Methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]benzaldehyde
Cc1ccc(c(c1)[N+](=O)[O-])OCc2cc(ccc2OC)C=O
InChI=1S/C16H15NO5/c1-11-3-5-16(14(7-11)17(19)20)22-10-13-8-12(9-18)4-6-15(13)21-2/h3-9H,10H2,1-2H3
ANVVHXVNYURAKK-UHFFFAOYSA-N
CSID:586557, http://www.chemspider.com/Chemical-Structure.586557.html (accessed 04:07, Apr 20, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.26 (Adapted Stein & Brown method) Melting Pt (deg C): 174.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.4E-008 (Modified Grain method) Subcooled liquid VP: 1.9E-006 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): 2.102 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4204 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-011 atm-m3/mole Group Method: 2.13E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.018E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -9.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9022 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1950 (months ) Biowin4 (Primary Survey Model) : 3.5870 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4655 Biowin6 (MITI Non-Linear Model): 0.0941 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0694 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): 0.000253 Pa (1.9E-006 mm Hg) Log Koa (Koawin est ): 13.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0118 Octanol/air (Koa) model: 3.17 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.3 Mackay model : 0.486 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.4630 E-12 cm3/molecule-sec Half-Life = 0.302 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.619 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.393 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1296 Log Koc: 3.113 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 = 2.337 (BCF = 217.5) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 2.13E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.771E+005 hours (1.988E+004 days) Half-Life from Model Lake : 5.205E+006 hours (2.169E+005 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.0141 7.24 1000 Water 8.94 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.31 1.3e+004 0 Persistence Time: 2.76e+003 hr
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