Try beta.chemspider
1-Methoxy-4-[(4-nitrobenzyl)oxy]benzene
COc1ccc(cc1)OCc2ccc(cc2)[N+](=O)[O-]
InChI=1S/C14H13NO4/c1-18-13-6-8-14(9-7-13)19-10-11-2-4-12(5-3-11)15(16)17/h2-9H,10H2,1H3
XGVAEAVGTOZSNS-UHFFFAOYSA-N
CSID:720548, http://www.chemspider.com/Chemical-Structure.720548.html (accessed 23:19, Apr 25, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.64 (Adapted Stein & Brown method) Melting Pt (deg C): 138.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-006 (Modified Grain method) Subcooled liquid VP: 3.6E-005 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): 6.156 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4534 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.01E-009 atm-m3/mole Group Method: 3.79E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.435E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -6.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5829 Biowin2 (Non-Linear Model) : 0.7884 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3404 (weeks-months) Biowin4 (Primary Survey Model) : 3.5195 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1542 Biowin6 (MITI Non-Linear Model): 0.0206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1277 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): 0.0048 Pa (3.6E-005 mm Hg) Log Koa (Koawin est ): 10.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000625 Octanol/air (Koa) model: 0.00479 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0221 Mackay model : 0.0476 Octanol/air (Koa) model: 0.277 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.7337 E-12 cm3/molecule-sec Half-Life = 0.416 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.988 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0348 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3889 Log Koc: 3.590 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 = 2.134 (BCF = 136.1) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 3.79E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2489 hours (103.7 days) Half-Life from Model Lake : 2.729E+004 hours (1137 days) Removal In Wastewater Treatment: Total removal: 17.83 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.337 9.97 1000 Water 16.9 900 1000 Soil 80.9 1.8e+003 1000 Sediment 1.88 8.1e+003 0 Persistence Time: 1.14e+003 hr
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