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Dimethyl 5-[(2-nitrobenzoyl)amino]isophthalate
COC(=O)c1cc(cc(c1)NC(=O)c2ccccc2[N+](=O)[O-])C(=O)OC
InChI=1S/C17H14N2O7/c1-25-16(21)10-7-11(17(22)26-2)9-12(8-10)18-15(20)13-5-3-4-6-14(13)19(23)24/h3-9H,1-2H3,(H,18,20)
ZQWQYZAASRENRV-UHFFFAOYSA-N
CSID:1045318, http://www.chemspider.com/Chemical-Structure.1045318.html (accessed 18:16, May 16, 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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.15 (Adapted Stein & Brown method) Melting Pt (deg C): 220.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.79E-011 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 13.98 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.964E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -14.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8304 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4640 (weeks-months) Biowin4 (Primary Survey Model) : 3.8858 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3310 Biowin6 (MITI Non-Linear Model): 0.0276 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4293 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): 1.43E-006 Pa (1.07E-008 mm Hg) Log Koa (Koawin est ): 16.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1 Octanol/air (Koa) model: 1.14E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.1979 E-12 cm3/molecule-sec Half-Life = 8.929 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 107.146 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 93.85 Log Koc: 1.972 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.601E-001 L/mol-sec Kb Half-Life at pH 8: 12.153 days Kb Half-Life at pH 7: 121.531 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.289 (BCF = 19.46) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 2E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.541E+012 hours (2.309E+011 days) Half-Life from Model Lake : 6.045E+013 hours (2.519E+012 days) Removal In Wastewater Treatment: Total removal: 3.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.24 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 1.98e-007 214 1000 Water 15.3 900 1000 Soil 84.5 1.8e+003 1000 Sediment 0.146 8.1e+003 0 Persistence Time: 1.68e+003 hr
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