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2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl (2-nitrophenoxy)acetate
c1ccc(c(c1)[N+](=O)[O-])OCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3
InChI=1S/C18H16N2O8/c21-17(19-8-12-5-6-15-16(7-12)28-11-27-15)9-26-18(22)10-25-14-4-2-1-3-13(14)20(23)24/h1-7H,8-11H2,(H,19,21)
NUICEOFRVYLTNK-UHFFFAOYSA-N
CSID:2913068, http://www.chemspider.com/Chemical-Structure.2913068.html (accessed 03:53, Apr 30, 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) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.22 (Adapted Stein & Brown method) Melting Pt (deg C): 243.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-012 (Modified Grain method) Subcooled liquid VP: 5.9E-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): 20.52 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.3622 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.69E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.400E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -15.717 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0377 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0830 (months ) Biowin4 (Primary Survey Model) : 3.8448 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5457 Biowin6 (MITI Non-Linear Model): 0.1217 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0167 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): 7.87E-008 Pa (5.9E-010 mm Hg) Log Koa (Koawin est ): 17.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.1 Octanol/air (Koa) model: 1.89E+005 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 = 63.3128 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.027 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 : 4493 Log Koc: 3.653 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.034E+001 L/mol-sec Kb Half-Life at pH 8: 18.625 hours Kb Half-Life at pH 7: 7.760 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.973 (BCF = 9.405) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 4.69E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.46E+014 hours (1.025E+013 days) Half-Life from Model Lake : 2.684E+015 hours (1.118E+014 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 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 7.58e-008 4.05 1000 Water 19.7 1.44e+003 1000 Soil 80.2 2.88e+003 1000 Sediment 0.0975 1.3e+004 0 Persistence Time: 2.06e+003 hr
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