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4-Nitrobenzyl acetate
CC(=O)OCc1ccc(cc1)[N+](=O)[O-]
InChI=1S/C9H9NO4/c1-7(11)14-6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3
QNXQLPUEZYZYFC-UHFFFAOYSA-N
CSID:11597, http://www.chemspider.com/Chemical-Structure.11597.html (accessed 20:42, Apr 24, 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) = 1.90 Log Kow (Exper. database match) = 1.73 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 297.25 (Adapted Stein & Brown method) Melting Pt (deg C): 80.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000665 (Modified Grain method) Subcooled liquid VP: 0.00226 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): 628.2 log Kow used: 1.73 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 438.77 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.59E-008 atm-m3/mole Group Method: 1.25E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.719E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (exp database) Log Kaw used: -5.641 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.371 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5238 Biowin2 (Non-Linear Model) : 0.8591 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7385 (weeks-months) Biowin4 (Primary Survey Model) : 3.6867 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2652 Biowin6 (MITI Non-Linear Model): 0.0635 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3252 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): 0.301 Pa (0.00226 mm Hg) Log Koa (Koawin est ): 7.371 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96E-006 Octanol/air (Koa) model: 5.77E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000359 Mackay model : 0.000796 Octanol/air (Koa) model: 0.000461 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.1421 E-12 cm3/molecule-sec Half-Life = 4.993 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 59.919 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000578 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 154.2 Log Koc: 2.188 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.047E-001 L/mol-sec Kb Half-Life at pH 8: 19.824 days Kb Half-Life at pH 7: 198.236 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.632 (BCF = 4.286) log Kow used: 1.73 (expkow database) Volatilization from Water: Henry LC: 1.25E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.544E+004 hours (2727 days) Half-Life from Model Lake : 7.14E+005 hours (2.975E+004 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.128 120 1000 Water 28.7 900 1000 Soil 71.1 1.8e+003 1000 Sediment 0.0847 8.1e+003 0 Persistence Time: 1.25e+003 hr
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