Ethyl (4-amino-2-nitrophenyl)carbamate
CCOC(=O)Nc1ccc(cc1[N+](=O)[O-])N
InChI=1S/C9H11N3O4/c1-2-16-9(13)11-7-4-3-6(10)5-8(7)12(14)15/h3-5H,2,10H2,1H3,(H,11,13)
HDEBGAGNWSBAOY-UHFFFAOYSA-N
CSID:14272607, http://www.chemspider.com/Chemical-Structure.14272607.html (accessed 08:55, Mar 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) = 1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.43 (Adapted Stein & Brown method) Melting Pt (deg C): 138.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-006 (Modified Grain method) Subcooled liquid VP: 5.07E-005 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): 3228 log Kow used: 1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65.911 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 : 8.84E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.305E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (KowWin est) Log Kaw used: -10.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.612 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1811 Biowin2 (Non-Linear Model) : 0.0267 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3502 (weeks-months) Biowin4 (Primary Survey Model) : 3.4997 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2721 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0043 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): 0.00676 Pa (5.07E-005 mm Hg) Log Koa (Koawin est ): 11.612 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000444 Octanol/air (Koa) model: 0.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0158 Mackay model : 0.0343 Octanol/air (Koa) model: 0.889 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.0604 E-12 cm3/molecule-sec Half-Life = 0.533 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.398 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.025 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 158.3 Log Koc: 2.200 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.422E-005 L/mol-sec Kb Half-Life at pH 8: 295.932 years Kb Half-Life at pH 7: 2959.321 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.202 (BCF = 1.591) log Kow used: 1.17 (estimated) Volatilization from Water: Henry LC: 8.84E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.939E+008 hours (4.141E+007 days) Half-Life from Model Lake : 1.084E+010 hours (4.518E+008 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.13e-005 12.8 1000 Water 38.5 900 1000 Soil 61.4 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.09e+003 hr
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