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2-[(2-Nitrobenzoyl)oxy]ethyl 2,4-dichlorobenzoate
c1ccc(c(c1)C(=O)OCCOC(=O)c2ccc(cc2Cl)Cl)[N+](=O)[O-]
InChI=1S/C16H11Cl2NO6/c17-10-5-6-11(13(18)9-10)15(20)24-7-8-25-16(21)12-3-1-2-4-14(12)19(22)23/h1-6,9H,7-8H2
HFZLYRLOZVGYNN-UHFFFAOYSA-N
CSID:4045695, http://www.chemspider.com/Chemical-Structure.4045695.html (accessed 03:46, Jul 4, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.71 (Adapted Stein & Brown method) Melting Pt (deg C): 171.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-008 (Modified Grain method) Subcooled liquid VP: 6.28E-007 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): 0.2616 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.87686 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.71E-011 atm-m3/mole Group Method: 8.48E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.729E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -8.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.135 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2431 Biowin2 (Non-Linear Model) : 0.3042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0478 (months ) Biowin4 (Primary Survey Model) : 3.3123 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2378 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4549 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): 8.37E-005 Pa (6.28E-007 mm Hg) Log Koa (Koawin est ): 13.135 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0358 Octanol/air (Koa) model: 3.35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.564 Mackay model : 0.741 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.0432 E-12 cm3/molecule-sec Half-Life = 2.645 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 31.745 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.653 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5007 Log Koc: 3.700 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.447E-001 L/mol-sec Kb Half-Life at pH 8: 23.271 days Kb Half-Life at pH 7: 232.707 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.705 (BCF = 506.7) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 8.48E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.353E+008 hours (5.639E+006 days) Half-Life from Model Lake : 1.476E+009 hours (6.151E+007 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.000101 63.5 1000 Water 7.84 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 6.43 1.3e+004 0 Persistence Time: 3.06e+003 hr
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