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1,1'-(9-Butyl-9H-carbazole-3,6-diyl)diethanone
CCCCn1c2ccc(cc2c3c1ccc(c3)C(=O)C)C(=O)C
InChI=1S/C20H21NO2/c1-4-5-10-21-19-8-6-15(13(2)22)11-17(19)18-12-16(14(3)23)7-9-20(18)21/h6-9,11-12H,4-5,10H2,1-3H3
JVXVSZGZSJIAAN-UHFFFAOYSA-N
CSID:545394, http://www.chemspider.com/Chemical-Structure.545394.html (accessed 00:05, May 3, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.14 (Adapted Stein & Brown method) Melting Pt (deg C): 188.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.34E-009 (Modified Grain method) Subcooled liquid VP: 3.27E-007 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): 0.09924 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7189 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.584E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -9.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.843 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7233 Biowin2 (Non-Linear Model) : 0.3968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7732 (weeks ) Biowin4 (Primary Survey Model) : 3.6289 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2319 Biowin6 (MITI Non-Linear Model): 0.0682 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9988 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): 4.36E-005 Pa (3.27E-007 mm Hg) Log Koa (Koawin est ): 13.843 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0688 Octanol/air (Koa) model: 17.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.713 Mackay model : 0.846 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.4515 E-12 cm3/molecule-sec Half-Life = 0.550 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.599 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9766 Log Koc: 3.990 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 = 2.012 (BCF = 102.7) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 1.43E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.178E+007 hours (2.991E+006 days) Half-Life from Model Lake : 7.831E+008 hours (3.263E+007 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 0.00103 13.2 1000 Water 14.4 360 1000 Soil 78.5 720 1000 Sediment 7.04 3.24e+003 0 Persistence Time: 837 hr
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