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Ethyl 2-[(2-bromo-5-nitrophenyl)hydrazono]-3,5-dimethyl-2H-pyrrole-4-carboxylate
CCOC(=O)C1C(C)=NC(=NNC2=CC(=CC=C2Br)[N+]([O-])=O)C=1C
InChI=1S/C15H15BrN4O4/c1-4-24-15(21)13-8(2)14(17-9(13)3)19-18-12-7-10(20(22)23)5-6-11(12)16/h5-7,18H,4H2,1-3H3
YCLCAHFIFMYGTG-UHFFFAOYSA-N
CSID:5185317, http://www.chemspider.com/Chemical-Structure.5185317.html (accessed 04:45, Aug 9, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.51 (Adapted Stein & Brown method) Melting Pt (deg C): 196.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-009 (Modified Grain method) Subcooled liquid VP: 1.91E-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): 0.01898 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.95121 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.082E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -10.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3182 Biowin2 (Non-Linear Model) : 0.0624 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1604 (months ) Biowin4 (Primary Survey Model) : 3.2446 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0654 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2949 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): 2.55E-005 Pa (1.91E-007 mm Hg) Log Koa (Koawin est ): 15.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.118 Octanol/air (Koa) model: 1.93E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.81 Mackay model : 0.904 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.5333 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.090 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.857 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8677 Log Koc: 3.938 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.671 (BCF = 4683) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 1.49E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.812E+008 hours (3.255E+007 days) Half-Life from Model Lake : 8.522E+009 hours (3.551E+008 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 3.1e-005 4.92 1000 Water 3.36 1.44e+003 1000 Soil 56.7 2.88e+003 1000 Sediment 40 1.3e+004 0 Persistence Time: 4.64e+003 hr
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