8-(1H-Indol-3-yl)-6,8,10,10-tetramethyl-5,8,9,10-tetrahydrocyclohepta[b]indole
CC1=CC(CC(c2c1[nH]c3c2cccc3)(C)C)(C)c4c[nH]c5c4cccc5
InChI=1S/C25H26N2/c1-16-13-25(4,19-14-26-20-11-7-5-9-17(19)20)15-24(2,3)22-18-10-6-8-12-21(18)27-23(16)22/h5-14,26-27H,15H2,1-4H3
FBJAPBJGACFLTK-UHFFFAOYSA-N
CSID:322129, http://www.chemspider.com/Chemical-Structure.322129.html (accessed 09:48, Apr 19, 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) = 7.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.55 (Adapted Stein & Brown method) Melting Pt (deg C): 217.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-010 (Modified Grain method) Subcooled liquid VP: 1.57E-008 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): 8.702e-005 log Kow used: 7.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00035444 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.558E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.86 (KowWin est) Log Kaw used: -9.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2109 Biowin2 (Non-Linear Model) : 0.0042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9915 (months ) Biowin4 (Primary Survey Model) : 3.0294 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1057 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2031 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): 2.09E-006 Pa (1.57E-008 mm Hg) Log Koa (Koawin est ): 16.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43 Octanol/air (Koa) model: 1.94E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 288.9509 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.652 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.999E+007 Log Koc: 7.477 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 = 3.627 (BCF = 4239) log Kow used: 7.86 (estimated) Volatilization from Water: Henry LC: 2.24E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.921E+007 hours (2.051E+006 days) Half-Life from Model Lake : 5.369E+008 hours (2.237E+007 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00241 0.617 1000 Water 1.26 1.44e+003 1000 Soil 37.5 2.88e+003 1000 Sediment 61.3 1.3e+004 0 Persistence Time: 5.52e+003 hr
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