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4-(hydroxy-oxido-amino)isoindolin-1-one
[O-]N(O)c2cccc1C(=O)NCc12
InChI=1S/C8H7N2O3/c11-8-5-2-1-3-7(10(12)13)6(5)4-9-8/h1-3,12H,4H2,(H,9,11)/q-1
XNWKYLPDHWDCDG-UHFFFAOYSA-N
CSID:8009844, http://www.chemspider.com/Chemical-Structure.8009844.html (accessed 04:11, Jul 8, 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) = 0.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.36 (Adapted Stein & Brown method) Melting Pt (deg C): 199.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.44E-012 (Modified Grain method) Subcooled liquid VP: 4.48E-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): 2023 log Kow used: 0.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1275e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.546E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.15 (KowWin est) Log Kaw used: -15.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.166 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8719 Biowin2 (Non-Linear Model) : 0.9586 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7468 (weeks-months) Biowin4 (Primary Survey Model) : 3.7932 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2717 Biowin6 (MITI Non-Linear Model): 0.1745 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0254 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): 5.97E-008 Pa (4.48E-010 mm Hg) Log Koa (Koawin est ): 15.166 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 50.2 Octanol/air (Koa) model: 360 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.3270 E-12 cm3/molecule-sec Half-Life = 0.747 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.959 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 : 65.78 Log Koc: 1.818 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 = 0.500 (BCF = 3.162) log Kow used: 0.15 (estimated) Volatilization from Water: Henry LC: 2.36E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.33E+013 hours (1.387E+012 days) Half-Life from Model Lake : 3.633E+014 hours (1.514E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 8.55e-007 17.9 1000 Water 45.5 900 1000 Soil 54.4 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 985 hr
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