Try beta.chemspider
(6-Nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(2-furoylamino)-4-methylbenzoate
Cc1ccc(cc1NC(=O)c2ccco2)C(=O)OCc3cc(cc4c3OCOC4)[N+](=O)[O-]
InChI=1S/C22H18N2O8/c1-13-4-5-14(9-18(13)23-21(25)19-3-2-6-30-19)22(26)31-11-16-8-17(24(27)28)7-15-10-29-12-32-20(15)16/h2-9H,10-12H2,1H3,(H,23,25)
ANXLOGMDCLEXPG-UHFFFAOYSA-N
CSID:1831331, http://www.chemspider.com/Chemical-Structure.1831331.html (accessed 15:50, Jun 14, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.22 (Adapted Stein & Brown method) Melting Pt (deg C): 267.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.31E-014 (Modified Grain method) Subcooled liquid VP: 2.46E-011 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): 1.04 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28034 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.01E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.945E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -16.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.863 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4573 Biowin2 (Non-Linear Model) : 0.6087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0051 (months ) Biowin4 (Primary Survey Model) : 3.5401 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0971 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1231 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): 3.28E-009 Pa (2.46E-011 mm Hg) Log Koa (Koawin est ): 19.863 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 915 Octanol/air (Koa) model: 1.79E+007 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 = 52.0156 E-12 cm3/molecule-sec Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.468 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 992.5 Log Koc: 2.997 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.862E-001 L/mol-sec Kb Half-Life at pH 8: 43.091 days Kb Half-Life at pH 7: 1.180 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.860 (BCF = 72.43) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 7.01E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.749E+015 hours (7.287E+013 days) Half-Life from Model Lake : 1.908E+016 hours (7.949E+014 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 2.31e-007 4.93 1000 Water 9.59 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.525 1.3e+004 0 Persistence Time: 2.79e+003 hr
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