Try beta.chemspider
5-Acetyl-2-methoxybenzyl 4,5-dimethoxy-2-nitrobenzoate
CC(=O)c1ccc(c(c1)COC(=O)c2cc(c(cc2[N+](=O)[O-])OC)OC)OC
InChI=1S/C19H19NO8/c1-11(21)12-5-6-16(25-2)13(7-12)10-28-19(22)14-8-17(26-3)18(27-4)9-15(14)20(23)24/h5-9H,10H2,1-4H3
DGLXIVNEKNVGJN-UHFFFAOYSA-N
CSID:1848019, http://www.chemspider.com/Chemical-Structure.1848019.html (accessed 03:34, Jul 6, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.54 (Adapted Stein & Brown method) Melting Pt (deg C): 209.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.71E-010 (Modified Grain method) Subcooled liquid VP: 4.24E-008 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): 6.376 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5902 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.17E-015 atm-m3/mole Group Method: 2.13E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.785E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -12.768 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.528 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8339 Biowin2 (Non-Linear Model) : 0.9952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1125 (months ) Biowin4 (Primary Survey Model) : 3.6157 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4004 Biowin6 (MITI Non-Linear Model): 0.0350 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1333 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): 5.65E-006 Pa (4.24E-008 mm Hg) Log Koa (Koawin est ): 15.528 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.531 Octanol/air (Koa) model: 828 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.4931 E-12 cm3/molecule-sec Half-Life = 0.375 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.505 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1694 Log Koc: 3.229 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.371E-001 L/mol-sec Kb Half-Life at pH 8: 33.836 days Kb Half-Life at pH 7: 338.363 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.585 (BCF = 3.849) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 2.13E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.424E+008 hours (2.26E+007 days) Half-Life from Model Lake : 5.917E+009 hours (2.465E+008 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 0.000339 9.01 1000 Water 12.2 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 0.177 1.3e+004 0 Persistence Time: 2.55e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight