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4-Methyl-3-[(3-nitrobenzoyl)amino]benzoate
O=C(Nc1cc(ccc1C)C([O-])=O)c2cccc([N+]([O-])=O)c2
InChI=1S/C15H12N2O5/c1-9-5-6-11(15(19)20)8-13(9)16-14(18)10-3-2-4-12(7-10)17(21)22/h2-8H,1H3,(H,16,18)(H,19,20)/p-1
YVZHLKMENWFBAI-UHFFFAOYSA-M
CSID:5325297, http://www.chemspider.com/Chemical-Structure.5325297.html (accessed 18:39, Jul 10, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.20 (Adapted Stein & Brown method) Melting Pt (deg C): 225.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.71E-011 (Modified Grain method) Subcooled liquid VP: 5.27E-009 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): 45.98 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0142 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.188E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -14.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.739 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7412 Biowin2 (Non-Linear Model) : 0.8729 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3248 (weeks-months) Biowin4 (Primary Survey Model) : 3.4508 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2338 Biowin6 (MITI Non-Linear Model): 0.0168 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7201 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): 7.03E-007 Pa (5.27E-009 mm Hg) Log Koa (Koawin est ): 16.739 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.27 Octanol/air (Koa) model: 1.35E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.0306 E-12 cm3/molecule-sec Half-Life = 2.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.514 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 60.63 Log Koc: 1.783 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 1.07E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.482E+012 hours (3.951E+011 days) Half-Life from Model Lake : 1.034E+014 hours (4.31E+012 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 2.3e-007 51 1000 Water 17.3 900 1000 Soil 82.6 1.8e+003 1000 Sediment 0.115 8.1e+003 0 Persistence Time: 1.6e+003 hr
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