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2-[2-(2-Nitrophenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
c1ccc2c(c1)C(=O)N(C2=O)CCOc3ccccc3[N+](=O)[O-]
InChI=1S/C16H12N2O5/c19-15-11-5-1-2-6-12(11)16(20)17(15)9-10-23-14-8-4-3-7-13(14)18(21)22/h1-8H,9-10H2
QVYXLUNMNXBJCP-UHFFFAOYSA-N
CSID:1864267, http://www.chemspider.com/Chemical-Structure.1864267.html (accessed 04:04, Jul 15, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.35 (Adapted Stein & Brown method) Melting Pt (deg C): 229.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-011 (Modified Grain method) Subcooled liquid VP: 3.46E-009 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): 10.34 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6015 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.09E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.822E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -10.682 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.742 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4257 Biowin2 (Non-Linear Model) : 0.1563 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2814 (weeks-months) Biowin4 (Primary Survey Model) : 3.3659 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0447 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0886 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): 4.61E-007 Pa (3.46E-009 mm Hg) Log Koa (Koawin est ): 13.742 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.5 Octanol/air (Koa) model: 13.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.8475 E-12 cm3/molecule-sec Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.304 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 527.6 Log Koc: 2.722 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 = 1.656 (BCF = 45.25) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 5.09E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.033E+009 hours (8.469E+007 days) Half-Life from Model Lake : 2.217E+010 hours (9.239E+008 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 0.0015 6.61 1000 Water 12.7 900 1000 Soil 87 1.8e+003 1000 Sediment 0.33 8.1e+003 0 Persistence Time: 1.78e+003 hr
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