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2-(2-Methyl-3,5-dinitrophenyl)-1H-isoindole-1,3(2H)-dione
Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])N2C(=O)c3ccccc3C2=O
InChI=1S/C15H9N3O6/c1-8-12(6-9(17(21)22)7-13(8)18(23)24)16-14(19)10-4-2-3-5-11(10)15(16)20/h2-7H,1H3
LHQRYICEGNTDSH-UHFFFAOYSA-N
CSID:3602200, http://www.chemspider.com/Chemical-Structure.3602200.html (accessed 22:38, May 21, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.37 (Adapted Stein & Brown method) Melting Pt (deg C): 244.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-012 (Modified Grain method) Subcooled liquid VP: 5.2E-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): 40.46 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30942 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.05E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.341E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -10.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.692 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0363 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0619 (months ) Biowin4 (Primary Survey Model) : 3.0903 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5459 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5364 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): 6.93E-008 Pa (5.2E-010 mm Hg) Log Koa (Koawin est ): 12.692 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43.3 Octanol/air (Koa) model: 1.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.0014 E-12 cm3/molecule-sec Half-Life = 10.681 Days (12-hr day; 1.5E6 OH/cm3) 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 : 160.1 Log Koc: 2.204 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 = 1.041 (BCF = 11) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 9.05E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.17E+009 hours (4.876E+007 days) Half-Life from Model Lake : 1.277E+010 hours (5.32E+008 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 0.0154 256 1000 Water 18.2 1.44e+003 1000 Soil 81.7 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 2.14e+003 hr
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