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2-{[2-(1-Cyclohexen-1-yl)ethyl]amino}-2-oxoethyl 5-chloro-2-nitrobenzoate
c1cc(c(cc1Cl)C(=O)OCC(=O)NCCC2=CCCCC2)[N+](=O)[O-]
InChI=1S/C17H19ClN2O5/c18-13-6-7-15(20(23)24)14(10-13)17(22)25-11-16(21)19-9-8-12-4-2-1-3-5-12/h4,6-7,10H,1-3,5,8-9,11H2,(H,19,21)
XOAGTKYAOFMQHX-UHFFFAOYSA-N
CSID:1777631, http://www.chemspider.com/Chemical-Structure.1777631.html (accessed 01:42, Jul 6, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.98 (Adapted Stein & Brown method) Melting Pt (deg C): 221.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.69E-011 (Modified Grain method) Subcooled liquid VP: 8.54E-009 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): 0.3299 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.349 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.97E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.787E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -10.487 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.917 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4698 Biowin2 (Non-Linear Model) : 0.5117 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0984 (months ) Biowin4 (Primary Survey Model) : 3.4792 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1678 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9382 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): 1.14E-006 Pa (8.54E-009 mm Hg) Log Koa (Koawin est ): 14.917 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.63 Octanol/air (Koa) model: 203 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.5423 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.228 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.293E+004 Log Koc: 4.112 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.554E-001 L/mol-sec Kb Half-Life at pH 8: 14.444 days Kb Half-Life at pH 7: 144.438 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.710 (BCF = 512.5) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 7.97E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.407E+009 hours (5.862E+007 days) Half-Life from Model Lake : 1.535E+010 hours (6.395E+008 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.000521 0.507 1000 Water 7.99 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 6.7 1.3e+004 0 Persistence Time: 2.98e+003 hr
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