Benzo[f]pyrido[1,2-a]indole-6,11-dione
O=C3c2c(cc1ccccn12)C(=O)c4ccccc34
InChI=1S/C16H9NO2/c18-15-11-6-1-2-7-12(11)16(19)14-13(15)9-10-5-3-4-8-17(10)14/h1-9H
HQOPRYVUHZJKAO-UHFFFAOYSA-N
CSID:9239876, http://www.chemspider.com/Chemical-Structure.9239876.html (accessed 17:56, Dec 9, 2023)
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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.14 (Adapted Stein & Brown method) Melting Pt (deg C): 169.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.53E-008 (Modified Grain method) Subcooled liquid VP: 3E-006 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): 0.8336 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21337 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.719E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -11.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.811 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6435 Biowin2 (Non-Linear Model) : 0.1965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6078 (weeks-months) Biowin4 (Primary Survey Model) : 3.4466 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2860 Biowin6 (MITI Non-Linear Model): 0.1342 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8066 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): 0.0004 Pa (3E-006 mm Hg) Log Koa (Koawin est ): 15.811 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0075 Octanol/air (Koa) model: 1.59E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.213 Mackay model : 0.375 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.9218 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.142 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.294 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1142 Log Koc: 3.058 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 = 1.488 (BCF = 30.75) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 3.22E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.859E+010 hours (1.191E+009 days) Half-Life from Model Lake : 3.119E+011 hours (1.3E+010 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 3.15e-007 4.28 1000 Water 11 900 1000 Soil 86.8 1.8e+003 1000 Sediment 2.21 8.1e+003 0 Persistence Time: 1.88e+003 hr
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