1,11-Dihydroxy-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione
C1=CC2=C(C(=C1)O)NC3=C4C(=C5C(=C23)C(=O)NC5=O)C6=C(N4)C(=CC=C6)O
InChI=1S/C20H11N3O4/c24-9-5-1-3-7-11-13-14(20(27)23-19(13)26)12-8-4-2-6-10(25)16(8)22-18(12)17(11)21-15(7)9/h1-6,21-22,24-25H,(H,23,26,27)
FETFZHLVPOJEBR-UHFFFAOYSA-N
CSID:8104300, http://www.chemspider.com/Chemical-Structure.8104300.html (accessed 20:25, Mar 23, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 757.65 (Adapted Stein & Brown method) Melting Pt (deg C): 332.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-021 (Modified Grain method) Subcooled liquid VP: 8.08E-018 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): 1.355 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33384 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.12E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.056E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: -22.679 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3416 Biowin2 (Non-Linear Model) : 0.0169 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2524 (weeks-months) Biowin4 (Primary Survey Model) : 3.1948 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4885 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1307 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): 1.08E-015 Pa (8.08E-018 mm Hg) Log Koa (Koawin est ): 25.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.78E+009 Octanol/air (Koa) model: 9.98E+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 = 205.7800 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.624 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.454E+004 Log Koc: 4.390 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 = 1.559 (BCF = 36.24) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 5.12E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.162E+021 hours (9.007E+019 days) Half-Life from Model Lake : 2.358E+022 hours (9.826E+020 days) Removal In Wastewater Treatment: Total removal: 5.14 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.02 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 1.23e-006 1.25 1000 Water 13.1 900 1000 Soil 86.6 1.8e+003 1000 Sediment 0.256 8.1e+003 0 Persistence Time: 1.77e+003 hr
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