2-[Methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl iodoacetate
CN(CCOC(=O)CI)c1ccc(c2c1non2)[N+](=O)[O-]
InChI=1S/C11H11IN4O5/c1-15(4-5-20-9(17)6-12)7-2-3-8(16(18)19)11-10(7)13-21-14-11/h2-3H,4-6H2,1H3
BEDDXHFONHIYPB-UHFFFAOYSA-N
CSID:108997, http://www.chemspider.com/Chemical-Structure.108997.html (accessed 14:44, Apr 19, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.84 (Adapted Stein & Brown method) Melting Pt (deg C): 191.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.16E-009 (Modified Grain method) Subcooled liquid VP: 3.95E-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): 0.954 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 207.47 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.011E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -10.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2181 Biowin2 (Non-Linear Model) : 0.0320 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0175 (months ) Biowin4 (Primary Survey Model) : 3.0944 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2597 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4734 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): 5.27E-005 Pa (3.95E-007 mm Hg) Log Koa (Koawin est ): 15.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.057 Octanol/air (Koa) model: 252 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.673 Mackay model : 0.82 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.6878 E-12 cm3/molecule-sec Half-Life = 0.452 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.418 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 643.2 Log Koc: 2.808 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.226E+001 L/mol-sec Kb Half-Life at pH 8: 15.703 hours Kb Half-Life at pH 7: 6.543 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.427 (BCF = 267.5) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 2.73E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.322E+009 hours (1.801E+008 days) Half-Life from Model Lake : 4.715E+010 hours (1.965E+009 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 4.9e-006 10.8 1000 Water 8.41 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.92 1.3e+004 0 Persistence Time: 2.94e+003 hr
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