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2-[(4-Oxo-2,5-cyclohexadien-1-ylidene)amino]-1H-isoindole-1,3(2H)-dione
c1ccc2c(c1)C(=O)N(C2=O)N=C3C=CC(=O)C=C3
InChI=1S/C14H8N2O3/c17-10-7-5-9(6-8-10)15-16-13(18)11-3-1-2-4-12(11)14(16)19/h1-8H
RYZGFLGAJOUKHB-UHFFFAOYSA-N
CSID:3727782, http://www.chemspider.com/Chemical-Structure.3727782.html (accessed 22:19, Jun 1, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.95 (Adapted Stein & Brown method) Melting Pt (deg C): 207.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.08E-010 (Modified Grain method) Subcooled liquid VP: 5.22E-008 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): 305.5 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.959 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.17E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.605E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -9.768 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.968 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6343 Biowin2 (Non-Linear Model) : 0.2639 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6193 (weeks-months) Biowin4 (Primary Survey Model) : 3.4616 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1371 Biowin6 (MITI Non-Linear Model): 0.0346 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2316 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): 6.96E-006 Pa (5.22E-008 mm Hg) Log Koa (Koawin est ): 11.968 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.431 Octanol/air (Koa) model: 0.228 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.94 Mackay model : 0.972 Octanol/air (Koa) model: 0.948 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.3092 E-12 cm3/molecule-sec Half-Life = 0.279 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.350 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 70.59 Log Koc: 1.849 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 = 0.992 (BCF = 9.817) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 4.17E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.23E+008 hours (9.291E+006 days) Half-Life from Model Lake : 2.433E+009 hours (1.014E+008 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 0.000903 6.17 1000 Water 19.7 900 1000 Soil 80.2 1.8e+003 1000 Sediment 0.0989 8.1e+003 0 Persistence Time: 1.52e+003 hr
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