Try beta.chemspider
2-[(2-Methoxy-4-nitrophenyl)amino]-2-oxoethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
COc1cc(ccc1NC(=O)COC(=O)c2ccc3c(c2)OCCO3)[N+](=O)[O-]
InChI=1S/C18H16N2O8/c1-25-15-9-12(20(23)24)3-4-13(15)19-17(21)10-28-18(22)11-2-5-14-16(8-11)27-7-6-26-14/h2-5,8-9H,6-7,10H2,1H3,(H,19,21)
VBWGCFZGMUAOIW-UHFFFAOYSA-N
CSID:4015044, http://www.chemspider.com/Chemical-Structure.4015044.html (accessed 04:27, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.28 (Adapted Stein & Brown method) Melting Pt (deg C): 243.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-012 (Modified Grain method) Subcooled liquid VP: 5.54E-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): 7.31 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.806 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.42E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.664E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -15.518 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.218 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) : 0.5639 Biowin6 (MITI Non-Linear Model): 0.1047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1061 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): 7.39E-008 Pa (5.54E-010 mm Hg) Log Koa (Koawin est ): 18.218 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 40.6 Octanol/air (Koa) model: 4.06E+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 = 23.3215 E-12 cm3/molecule-sec Half-Life = 0.459 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.504 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 : 938.6 Log Koc: 2.972 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.716E-002 L/mol-sec Kb Half-Life at pH 8: 170.091 days Kb Half-Life at pH 7: 4.657 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.378 (BCF = 23.85) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 7.42E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.555E+014 hours (6.479E+012 days) Half-Life from Model Lake : 1.696E+015 hours (7.068E+013 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 1.05e-007 11 1000 Water 12.6 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 0.162 1.3e+004 0 Persistence Time: 2.52e+003 hr
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