Try beta.chemspider
2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl 4-methoxy-3-nitrobenzoate
COc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)NCc2ccc3c(c2)OCO3
InChI=1S/C18H16N2O8/c1-25-14-5-3-12(7-13(14)20(23)24)18(22)26-9-17(21)19-8-11-2-4-15-16(6-11)28-10-27-15/h2-7H,8-10H2,1H3,(H,19,21)
GWHYOHAKQYBFIP-UHFFFAOYSA-N
CSID:1745013, http://www.chemspider.com/Chemical-Structure.1745013.html (accessed 05:38, 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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.21 (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): 11.5 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.819 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.142E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -16.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.606 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) : 0.4885 Biowin6 (MITI Non-Linear Model): 0.0754 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0065 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 ): 18.606 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.1 Octanol/air (Koa) model: 9.91E+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 = 60.5575 E-12 cm3/molecule-sec Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.120 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 : 4220 Log Koc: 3.625 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.488E+000 L/mol-sec Kb Half-Life at pH 8: 2.300 days Kb Half-Life at pH 7: 22.998 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.200 (BCF = 15.86) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 1.79E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.446E+014 hours (2.686E+013 days) Half-Life from Model Lake : 7.032E+015 hours (2.93E+014 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 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 2.55e-008 4.24 1000 Water 15 1.44e+003 1000 Soil 84.8 2.88e+003 1000 Sediment 0.122 1.3e+004 0 Persistence Time: 2.34e+003 hr
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