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2,3-Dichlorophenyl 4-amino-3-nitrobenzoate
c1cc(c(c(c1)Cl)Cl)OC(=O)c2ccc(c(c2)[N+](=O)[O-])N
InChI=1S/C13H8Cl2N2O4/c14-8-2-1-3-11(12(8)15)21-13(18)7-4-5-9(16)10(6-7)17(19)20/h1-6H,16H2
VTGBIGGBSFYMNV-UHFFFAOYSA-N
CSID:3985180, http://www.chemspider.com/Chemical-Structure.3985180.html (accessed 09:42, Apr 29, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.07 (Adapted Stein & Brown method) Melting Pt (deg C): 186.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-008 (Modified Grain method) Subcooled liquid VP: 6.9E-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): 0.7391 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.43233 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.212E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -8.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.806 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1376 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8987 (months ) Biowin4 (Primary Survey Model) : 3.0573 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2010 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8611 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): 9.2E-005 Pa (6.9E-007 mm Hg) Log Koa (Koawin est ): 12.806 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0326 Octanol/air (Koa) model: 1.57 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.541 Mackay model : 0.723 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.6772 E-12 cm3/molecule-sec Half-Life = 0.844 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.125 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.632 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1473 Log Koc: 3.168 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.693E+000 L/mol-sec Kb Half-Life at pH 8: 2.979 days Kb Half-Life at pH 7: 29.791 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.961 (BCF = 914.4) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 2.15E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.925E+006 hours (2.052E+005 days) Half-Life from Model Lake : 5.373E+007 hours (2.239E+006 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.00233 20.2 1000 Water 7.05 1.44e+003 1000 Soil 80.6 2.88e+003 1000 Sediment 12.3 1.3e+004 0 Persistence Time: 3.24e+003 hr
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