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Methyl 4-[(2-methoxy-2-oxoethyl)amino]-3-nitrobenzoate
COC(=O)CNc1ccc(cc1[N+](=O)[O-])C(=O)OC
InChI=1S/C11H12N2O6/c1-18-10(14)6-12-8-4-3-7(11(15)19-2)5-9(8)13(16)17/h3-5,12H,6H2,1-2H3
WABUYJXRDJWTKO-UHFFFAOYSA-N
CSID:4102767, http://www.chemspider.com/Chemical-Structure.4102767.html (accessed 23:02, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.46 (Adapted Stein & Brown method) Melting Pt (deg C): 111.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-005 (Modified Grain method) Subcooled liquid VP: 8.77E-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): 553.8 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 353.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.966E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -8.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4294 Biowin2 (Non-Linear Model) : 0.9499 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5823 (weeks-months) Biowin4 (Primary Survey Model) : 3.7019 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3312 Biowin6 (MITI Non-Linear Model): 0.0420 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2685 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): 0.0117 Pa (8.77E-005 mm Hg) Log Koa (Koawin est ): 10.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000257 Octanol/air (Koa) model: 0.00337 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00918 Mackay model : 0.0201 Octanol/air (Koa) model: 0.212 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.8408 E-12 cm3/molecule-sec Half-Life = 2.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.515 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0146 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.89 Log Koc: 1.253 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.663E+000 L/mol-sec Kb Half-Life at pH 8: 4.825 days Kb Half-Life at pH 7: 48.251 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.678 (BCF = 4.766) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 1.1E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.717E+006 hours (3.632E+005 days) Half-Life from Model Lake : 9.51E+007 hours (3.962E+006 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 0.00115 53 1000 Water 27.1 900 1000 Soil 72.8 1.8e+003 1000 Sediment 0.0842 8.1e+003 0 Persistence Time: 1.32e+003 hr
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