2-[2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione
Cc1ncc(n1CCN2C(=O)c3ccccc3C2=O)[N+](=O)[O-]
InChI=1S/C14H12N4O4/c1-9-15-8-12(18(21)22)16(9)6-7-17-13(19)10-4-2-3-5-11(10)14(17)20/h2-5,8H,6-7H2,1H3
JIYZWSLKPBBNTE-UHFFFAOYSA-N
CSID:107231, http://www.chemspider.com/Chemical-Structure.107231.html (accessed 21:46, Mar 28, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.75 (Adapted Stein & Brown method) Melting Pt (deg C): 246.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-012 (Modified Grain method) Subcooled liquid VP: 4E-010 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): 74.34 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.561 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.504E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -11.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.379 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3542 Biowin2 (Non-Linear Model) : 0.0397 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2912 (weeks-months) Biowin4 (Primary Survey Model) : 3.2376 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1874 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1749 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): 5.33E-008 Pa (4E-010 mm Hg) Log Koa (Koawin est ): 13.379 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 56.2 Octanol/air (Koa) model: 5.87 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.6002 E-12 cm3/molecule-sec Half-Life = 0.418 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.014 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 122.2 Log Koc: 2.087 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.947 (BCF = 8.844) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 1.41E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.195E+009 hours (2.998E+008 days) Half-Life from Model Lake : 7.85E+010 hours (3.271E+009 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 0.00465 10 1000 Water 20.7 900 1000 Soil 79.2 1.8e+003 1000 Sediment 0.0954 8.1e+003 0 Persistence Time: 1.48e+003 hr
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