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2-[4-(4-Pyridinylmethyl)phenyl]-1H-isoindole-1,3(2H)-dione
c1ccc2c(c1)C(=O)N(C2=O)c3ccc(cc3)Cc4ccncc4
InChI=1S/C20H14N2O2/c23-19-17-3-1-2-4-18(17)20(24)22(19)16-7-5-14(6-8-16)13-15-9-11-21-12-10-15/h1-12H,13H2
VNFCZECSEJYNHJ-UHFFFAOYSA-N
CSID:546098, http://www.chemspider.com/Chemical-Structure.546098.html (accessed 00:19, May 13, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.60 (Adapted Stein & Brown method) Melting Pt (deg C): 233.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-011 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 478.6 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2321 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.14E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.161E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -9.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.670 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4980 Biowin2 (Non-Linear Model) : 0.0747 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2155 (months ) Biowin4 (Primary Survey Model) : 3.3069 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2136 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2102 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): 2.52E-007 Pa (1.89E-009 mm Hg) Log Koa (Koawin est ): 12.670 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.9 Octanol/air (Koa) model: 1.15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.7298 E-12 cm3/molecule-sec Half-Life = 0.603 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.239 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4867 Log Koc: 3.687 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 = 1.667 (BCF = 46.43) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 6.14E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.691E+008 hours (7.044E+006 days) Half-Life from Model Lake : 1.844E+009 hours (7.685E+007 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 0.0203 14.5 1000 Water 10.7 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.316 1.3e+004 0 Persistence Time: 2.6e+003 hr
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