Ethyl (2,6-dimethyl-4-nitrophenoxy)acetate
CCOC(=O)COc1c(cc(cc1C)[N+](=O)[O-])C
InChI=1S/C12H15NO5/c1-4-17-11(14)7-18-12-8(2)5-10(13(15)16)6-9(12)3/h5-6H,4,7H2,1-3H3
KBWRNQSLTNHOIF-UHFFFAOYSA-N
CSID:4465388, http://www.chemspider.com/Chemical-Structure.4465388.html (accessed 11:32, Apr 19, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.02 (Adapted Stein & Brown method) Melting Pt (deg C): 124.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-005 (Modified Grain method) Subcooled liquid VP: 0.000132 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): 24.47 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.206 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.43E-008 atm-m3/mole Group Method: 3.88E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.852E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -5.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.873 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7374 Biowin2 (Non-Linear Model) : 0.9877 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4023 (weeks-months) Biowin4 (Primary Survey Model) : 3.5430 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5087 Biowin6 (MITI Non-Linear Model): 0.1562 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0099 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): 0.0176 Pa (0.000132 mm Hg) Log Koa (Koawin est ): 8.873 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00017 Octanol/air (Koa) model: 0.000183 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00612 Mackay model : 0.0135 Octanol/air (Koa) model: 0.0144 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.7043 E-12 cm3/molecule-sec Half-Life = 2.274 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.284 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 341.7 Log Koc: 2.534 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.205E+000 L/mol-sec Kb Half-Life at pH 8: 1.908 days Kb Half-Life at pH 7: 19.076 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.624 (BCF = 42.05) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 3.43E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.717E+004 hours (1132 days) Half-Life from Model Lake : 2.965E+005 hours (1.235E+004 days) Removal In Wastewater Treatment: Total removal: 5.87 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 0.217 54.6 1000 Water 13.8 900 1000 Soil 85.7 1.8e+003 1000 Sediment 0.328 8.1e+003 0 Persistence Time: 1.6e+003 hr
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