2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 4-[(2-methylphenyl)amino]-4-oxobutanoate
Cc1ccccc1NC(=O)CCC(=O)OCC(=O)c2ccc(c(c2)[N+](=O)[O-])C
InChI=1S/C20H20N2O6/c1-13-5-3-4-6-16(13)21-19(24)9-10-20(25)28-12-18(23)15-8-7-14(2)17(11-15)22(26)27/h3-8,11H,9-10,12H2,1-2H3,(H,21,24)
ICXJLEHKOMMWMK-UHFFFAOYSA-N
CSID:1707610, http://www.chemspider.com/Chemical-Structure.1707610.html (accessed 23:35, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.23 (Adapted Stein & Brown method) Melting Pt (deg C): 242.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-012 (Modified Grain method) Subcooled liquid VP: 6.26E-010 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): 16.22 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.8402 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.84E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.606E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -14.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.762 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7600 Biowin2 (Non-Linear Model) : 0.9251 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0939 (months ) Biowin4 (Primary Survey Model) : 3.4599 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2578 Biowin6 (MITI Non-Linear Model): 0.0169 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4995 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): 8.35E-008 Pa (6.26E-010 mm Hg) Log Koa (Koawin est ): 16.762 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 35.9 Octanol/air (Koa) model: 1.42E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.1844 E-12 cm3/molecule-sec Half-Life = 0.558 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.690 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 803.1 Log Koc: 2.905 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.381E-001 L/mol-sec Kb Half-Life at pH 8: 10.869 days Kb Half-Life at pH 7: 108.688 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.247 (BCF = 1.768) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 8.84E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.299E+013 hours (5.41E+011 days) Half-Life from Model Lake : 1.417E+014 hours (5.902E+012 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 1.26e-006 13.4 1000 Water 17.1 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 0.107 1.3e+004 0 Persistence Time: 2.21e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight