Try beta.chemspider
2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl 6-nitro-1,3-benzodioxole-5-carboxylate
c1cc2c(cc1NC(=O)COC(=O)c3cc4c(cc3[N+](=O)[O-])OCO4)OCO2
InChI=1S/C17H12N2O9/c20-16(18-9-1-2-12-13(3-9)26-7-25-12)6-24-17(21)10-4-14-15(28-8-27-14)5-11(10)19(22)23/h1-5H,6-8H2,(H,18,20)
ZBHSRZNDYMRFGF-UHFFFAOYSA-N
CSID:17034165, http://www.chemspider.com/Chemical-Structure.17034165.html (accessed 13:09, May 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 720.82 (Adapted Stein & Brown method) Melting Pt (deg C): 315.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-020 (Modified Grain method) Subcooled liquid VP: 1.98E-017 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): 1468 log Kow used: -1.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 150.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.743E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.09 (KowWin est) Log Kaw used: -27.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.920 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9944 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2396 (months ) Biowin4 (Primary Survey Model) : 3.9406 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7292 Biowin6 (MITI Non-Linear Model): 0.5521 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4120 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): 2.64E-015 Pa (1.98E-017 mm Hg) Log Koa (Koawin est ): 25.920 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E+009 Octanol/air (Koa) model: 2.04E+013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.7820 E-12 cm3/molecule-sec Half-Life = 1.577 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.925 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 188.9 Log Koc: 2.276 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.740E-001 L/mol-sec Kb Half-Life at pH 8: 46.098 days Kb Half-Life at pH 7: 1.262 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.09 (estimated) Volatilization from Water: Henry LC: 2.39E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.84E+025 hours (2.017E+024 days) Half-Life from Model Lake : 5.28E+026 hours (2.2E+025 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.12e-011 37.8 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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