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2-(1H-Benzimidazol-2-yl)-1H-isoindole-1,3(2H)-dione
c1ccc2c(c1)C(=O)N(C2=O)c3[nH]c4ccccc4n3
InChI=1S/C15H9N3O2/c19-13-9-5-1-2-6-10(9)14(20)18(13)15-16-11-7-3-4-8-12(11)17-15/h1-8H,(H,16,17)
NTOICXTUXLGFJM-UHFFFAOYSA-N
CSID:2036481, http://www.chemspider.com/Chemical-Structure.2036481.html (accessed 10:47, Apr 23, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.56 (Adapted Stein & Brown method) Melting Pt (deg C): 255.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-013 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 569.5 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.509 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.58E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.287E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -9.835 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6222 Biowin2 (Non-Linear Model) : 0.3253 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6174 (weeks-months) Biowin4 (Primary Survey Model) : 3.4679 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0053 Biowin6 (MITI Non-Linear Model): 0.0161 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0726 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): 1.63E-008 Pa (1.22E-010 mm Hg) Log Koa (Koawin est ): 11.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 184 Octanol/air (Koa) model: 0.108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.897 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.7492 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 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 : 278.5 Log Koc: 2.445 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 = 0.692 (BCF = 4.926) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 3.58E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.654E+008 hours (1.106E+007 days) Half-Life from Model Lake : 2.895E+009 hours (1.206E+008 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 0.0616 1.28 1000 Water 32.6 900 1000 Soil 67.2 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 850 hr
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