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1,6-Dihydroisoindolo[6,7,1-cde]indole-2,5-dione
c1cc2c3c(ccc4c3c1C(=O)N4)NC2=O
InChI=1S/C12H6N2O2/c15-11-5-1-2-6-10-8(14-12(6)16)4-3-7(13-11)9(5)10/h1-4H,(H,13,15)(H,14,16)
PJIPQAKXPYZBNO-UHFFFAOYSA-N
CSID:4576811, http://www.chemspider.com/Chemical-Structure.4576811.html (accessed 12:21, Apr 26, 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) = -0.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.08 (Adapted Stein & Brown method) Melting Pt (deg C): 200.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-009 (Modified Grain method) Subcooled liquid VP: 1.16E-007 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): 6935 log Kow used: -0.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1521e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.461E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0678 Biowin2 (Non-Linear Model) : 0.9955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6263 (weeks-months) Biowin4 (Primary Survey Model) : 3.9553 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3648 Biowin6 (MITI Non-Linear Model): 0.1602 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5938 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): 1.55E-005 Pa (1.16E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.194 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.875 Mackay model : 0.939 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.5453 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.947 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.795000 E-17 cm3/molecule-sec Half-Life = 0.638 Days (at 7E11 mol/cm3) Half-Life = 15.323 Hrs Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 455.6 Log Koc: 2.659 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: -0.66 (estimated) Volatilization from Water: Henry LC: 6.46E-014 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.314E+010 hours (5.474E+008 days) Half-Life from Model Lake : 1.433E+011 hours (5.972E+009 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 1e-005 1.69 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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