12-Hydroxy-5,10-dihydro-1H-indolo[3',4':6,7,8]pyrrolo[3',4':4,5]oxocino[2,3-b]indole-1,3(2H)-dione
c1cc2c3c(c1)Oc4c(c5ccc(cc5[nH]4)O)C6=C(c3c[nH]2)C(=O)NC6=O
InChI=1S/C20H11N3O4/c24-8-4-5-9-12(6-8)22-20-16(9)17-15(18(25)23-19(17)26)10-7-21-11-2-1-3-13(27-20)14(10)11/h1-7,21-22,24H,(H,23,25,26)
BITKUAAEISLUCU-UHFFFAOYSA-N
CSID:13077678, http://www.chemspider.com/Chemical-Structure.13077678.html (accessed 22:07, Mar 28, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 731.73 (Adapted Stein & Brown method) Melting Pt (deg C): 320.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.29E-019 (Modified Grain method) Subcooled liquid VP: 9.28E-016 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): 2.323 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 87.513 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.55E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.683E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -21.838 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8252 Biowin2 (Non-Linear Model) : 0.7487 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4078 (weeks-months) Biowin4 (Primary Survey Model) : 3.4490 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0339 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4268 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): 1.24E-013 Pa (9.28E-016 mm Hg) Log Koa (Koawin est ): 25.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.42E+007 Octanol/air (Koa) model: 3.7E+012 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 = 219.1150 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.586 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 9.419E+005 Log Koc: 5.974 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 = 1.871 (BCF = 74.33) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 3.55E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.118E+020 hours (1.299E+019 days) Half-Life from Model Lake : 3.401E+021 hours (1.417E+020 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 6.6e-008 0.565 1000 Water 11.9 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.591 8.1e+003 0 Persistence Time: 1.82e+003 hr
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