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2-(2-Biphenylyl)-5-nitro-1H-isoindole-1,3(2H)-dione
c1ccc(cc1)c2ccccc2N3C(=O)c4ccc(cc4C3=O)[N+](=O)[O-]
InChI=1S/C20H12N2O4/c23-19-16-11-10-14(22(25)26)12-17(16)20(24)21(19)18-9-5-4-8-15(18)13-6-2-1-3-7-13/h1-12H
ZDWRKIWWIJYWFE-UHFFFAOYSA-N
CSID:677960, http://www.chemspider.com/Chemical-Structure.677960.html (accessed 15:13, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.32 (Adapted Stein & Brown method) Melting Pt (deg C): 258.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-013 (Modified Grain method) Subcooled liquid VP: 8.16E-011 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): 4.479 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010238 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.316E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -9.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4067 Biowin2 (Non-Linear Model) : 0.0698 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2907 (weeks-months) Biowin4 (Primary Survey Model) : 3.2475 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4012 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3050 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): 1.09E-008 Pa (8.16E-011 mm Hg) Log Koa (Koawin est ): 12.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 276 Octanol/air (Koa) model: 0.682 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.3513 E-12 cm3/molecule-sec Half-Life = 0.866 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.392 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 : 3171 Log Koc: 3.501 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 = 1.811 (BCF = 64.73) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 1.6E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.79E+007 hours (2.829E+006 days) Half-Life from Model Lake : 7.407E+008 hours (3.086E+007 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 0.292 20.8 1000 Water 14.7 900 1000 Soil 84.5 1.8e+003 1000 Sediment 0.604 8.1e+003 0 Persistence Time: 1.41e+003 hr
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