2'-Methyl-5-nitro-1'H-2,5'-biisoindole-1,1',3,3'(2'H)-tetrone
[O-][N+](=O)c1ccc2C(=O)N(C(=O)c2c1)c4cc3C(=O)N(C(=O)c3cc4)C CopyCopied
InChI=1S/C17H9N3O6/c1-18-14(21)10-4-2-8(6-12(10)15(18)22)19-16(23)11-5-3-9(20(25)26)7-13(11)17(19)24/h2-7H,1H3 CopyCopied
OSOYNLHOCMPOCB-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
2'-Methyl-5-nitro-[2,5']biisoindolyl-1,3,1',3'-tetraone
2'-methyl-5-nitro-1'H-2,5'-biisoindole-1,1',3,3'(2'H)-tetrone
2'-methyl-5-nitro-2,5'-bis[1H-isoindole-1,3(2H)-dione]
AG-690/33072033 [DBID]
BAS 00086873 [DBID]
CBDivE_001387 [DBID]
ZINC00754184 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 685.44 (Adapted Stein & Brown method) Melting Pt (deg C): 299.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.57E-016 (Modified Grain method) Subcooled liquid VP: 4.09E-013 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): 177.5 log Kow used: 1.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2243 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.46E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.296E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.34 (KowWin est) Log Kaw used: -16.651 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2753 Biowin2 (Non-Linear Model) : 0.0111 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2533 (weeks-months) Biowin4 (Primary Survey Model) : 3.2325 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4708 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0301 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): 5.45E-011 Pa (4.09E-013 mm Hg) Log Koa (Koawin est ): 17.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.5E+004 Octanol/air (Koa) model: 2.4E+005 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 = 20.4221 E-12 cm3/molecule-sec Half-Life = 0.524 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.285 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 : 1716 Log Koc: 3.235 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 = 0.332 (BCF = 2.15) log Kow used: 1.34 (estimated) Volatilization from Water: Henry LC: 5.46E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.01E+015 hours (8.374E+013 days) Half-Life from Model Lake : 2.192E+016 hours (9.135E+014 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 3.21e-005 12.6 1000 Water 35.8 900 1000 Soil 64.1 1.8e+003 1000 Sediment 0.0838 8.1e+003 0 Persistence Time: 1.14e+003 hr
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