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Dimethyl {[(2-nitrophenoxy)acetyl]amino}malonate
COC(=O)C(C(=O)OC)NC(=O)COc1ccccc1[N+](=O)[O-]
InChI=1S/C13H14N2O8/c1-21-12(17)11(13(18)22-2)14-10(16)7-23-9-6-4-3-5-8(9)15(19)20/h3-6,11H,7H2,1-2H3,(H,14,16)
ZATJINSUCYSHLV-UHFFFAOYSA-N
CSID:256866, http://www.chemspider.com/Chemical-Structure.256866.html (accessed 12:27, May 3, 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) = 0.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.28 (Adapted Stein & Brown method) Melting Pt (deg C): 188.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.33E-009 (Modified Grain method) Subcooled liquid VP: 2.73E-007 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): 1732 log Kow used: 0.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48127 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.36E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.321E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.36 (KowWin est) Log Kaw used: -13.862 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.222 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9776 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4767 (weeks-months) Biowin4 (Primary Survey Model) : 4.0091 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5957 Biowin6 (MITI Non-Linear Model): 0.2064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1049 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): 3.64E-005 Pa (2.73E-007 mm Hg) Log Koa (Koawin est ): 14.222 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0824 Octanol/air (Koa) model: 40.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.749 Mackay model : 0.868 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.6602 E-12 cm3/molecule-sec Half-Life = 0.783 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.396 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.02 Log Koc: 1.591 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.256E-002 L/mol-sec Kb Half-Life at pH 8: 86.667 days Kb Half-Life at pH 7: 2.373 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.36 (estimated) Volatilization from Water: Henry LC: 3.36E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.147E+012 hours (1.311E+011 days) Half-Life from Model Lake : 3.434E+013 hours (1.431E+012 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.35e-008 18.8 1000 Water 44.9 900 1000 Soil 55 1.8e+003 1000 Sediment 0.0882 8.1e+003 0 Persistence Time: 993 hr
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