Try beta.chemspider
2,6-Bis[4-(dimethylamino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetrone
CN(C)c1ccc(cc1)n2c(=O)c3cc4c(cc3c2=O)c(=O)n(c4=O)c5ccc(cc5)N(C)C
InChI=1S/C26H22N4O4/c1-27(2)15-5-9-17(10-6-15)29-23(31)19-13-21-22(14-20(19)24(29)32)26(34)30(25(21)33)18-11-7-16(8-12-18)28(3)4/h5-14H,1-4H3
MCUXJICNKWAWDS-UHFFFAOYSA-N
CSID:1071405, http://www.chemspider.com/Chemical-Structure.1071405.html (accessed 08:10, Apr 27, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 771.27 (Adapted Stein & Brown method) Melting Pt (deg C): 339.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.31E-019 (Modified Grain method) Subcooled liquid VP: 1.99E-015 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): 13.04 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3021e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.20E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.435E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -17.475 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.855 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1207 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6852 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6160 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7258 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5862 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): 2.65E-013 Pa (1.99E-015 mm Hg) Log Koa (Koawin est ): 19.855 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+007 Octanol/air (Koa) model: 1.76E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.0592 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.626 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 : 3.59E+005 Log Koc: 5.555 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 = 1.130 (BCF = 13.49) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 8.2E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.522E+016 hours (6.342E+014 days) Half-Life from Model Lake : 1.661E+017 hours (6.919E+015 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 0.000342 1.25 1000 Water 14.4 4.32e+003 1000 Soil 85.5 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 4.2e+003 hr
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