Try beta.chemspider
6,7,12,13-Tetrahydro-5H-indeno[2,1-a]pyrrolo[3,4-c]carbazol-5-one
C1C2=CC=CC=C2C3=C1C4=C(C5=C3C(=O)NC5)C6=CC=CC=C6N4
InChI=1S/C21H14N2O/c24-21-19-15(10-22-21)18-13-7-3-4-8-16(13)23-20(18)14-9-11-5-1-2-6-12(11)17(14)19/h1-8,23H,9-10H2,(H,22,24)
NBGYLHIDCLVBHE-UHFFFAOYSA-N
CSID:7972479, http://www.chemspider.com/Chemical-Structure.7972479.html (accessed 14:33, Apr 25, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.02 (Adapted Stein & Brown method) Melting Pt (deg C): 242.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-012 (Modified Grain method) Subcooled liquid VP: 6.34E-010 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): 0.1266 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10786 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.032E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -12.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6309 Biowin2 (Non-Linear Model) : 0.4908 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2493 (months ) Biowin4 (Primary Survey Model) : 3.4285 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2879 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9022 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): 8.45E-008 Pa (6.34E-010 mm Hg) Log Koa (Koawin est ): 17.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 35.5 Octanol/air (Koa) model: 4.71E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.5486 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.615 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.465E+004 Log Koc: 4.811 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 = 2.741 (BCF = 550.6) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 3.76E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.743E+011 hours (1.143E+010 days) Half-Life from Model Lake : 2.993E+012 hours (1.247E+011 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 3.78e-005 1.23 1000 Water 7.75 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 7.13 1.3e+004 0 Persistence Time: 3.08e+003 hr
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