Try beta.chemspider
6-Nitrobenzo[cd]indol-2(1H)-one
c1cc2c(ccc3c2c(c1)C(=O)N3)[N+](=O)[O-]
InChI=1S/C11H6N2O3/c14-11-7-3-1-2-6-9(13(15)16)5-4-8(12-11)10(6)7/h1-5H,(H,12,14)
PNSWIQHOUVJDSL-UHFFFAOYSA-N
CSID:531800, http://www.chemspider.com/Chemical-Structure.531800.html (accessed 08:03, May 14, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.14 (Adapted Stein & Brown method) Melting Pt (deg C): 181.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-008 (Modified Grain method) Subcooled liquid VP: 1.28E-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): 11.98 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.879 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.104E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -10.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.388 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5507 Biowin2 (Non-Linear Model) : 0.5374 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5021 (weeks-months) Biowin4 (Primary Survey Model) : 3.6358 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0551 Biowin6 (MITI Non-Linear Model): 0.0102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4230 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): 0.000171 Pa (1.28E-006 mm Hg) Log Koa (Koawin est ): 12.388 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0176 Octanol/air (Koa) model: 0.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.388 Mackay model : 0.584 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.5537 E-12 cm3/molecule-sec Half-Life = 4.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 50.261 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 751.9 Log Koc: 2.876 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 = 1.093 (BCF = 12.4) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 2.14E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.004E+008 hours (1.668E+007 days) Half-Life from Model Lake : 4.368E+009 hours (1.82E+008 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 3.41e-005 101 1000 Water 17.9 900 1000 Soil 82 1.8e+003 1000 Sediment 0.11 8.1e+003 0 Persistence Time: 1.58e+003 hr
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