2-(Benzoylamino)-9H-fluoren-1-yl hydrogen sulfate
c1ccc(cc1)C(=O)Nc2ccc-3c(c2OS(=O)(=O)O)Cc4c3cccc4
InChI=1S/C20H15NO5S/c22-20(13-6-2-1-3-7-13)21-18-11-10-16-15-9-5-4-8-14(15)12-17(16)19(18)26-27(23,24)25/h1-11H,12H2,(H,21,22)(H,23,24,25)
GMTIUVWLLAZWIE-UHFFFAOYSA-N
CSID:116148, http://www.chemspider.com/Chemical-Structure.116148.html (accessed 17:39, Mar 28, 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) = 0.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.28 (Adapted Stein & Brown method) Melting Pt (deg C): 267.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.37E-017 (Modified Grain method) Subcooled liquid VP: 3.89E-014 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): 872.9 log Kow used: 0.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3636e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.812E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.77 (KowWin est) Log Kaw used: -14.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9589 Biowin2 (Non-Linear Model) : 0.9346 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2493 (months ) Biowin4 (Primary Survey Model) : 3.4393 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2653 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6413 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): 5.19E-012 Pa (3.89E-014 mm Hg) Log Koa (Koawin est ): 14.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.78E+005 Octanol/air (Koa) model: 231 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.0444 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.626 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 63.355000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.047 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.85E+004 Log Koc: 4.836 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 = 0.500 (BCF = 3.162) log Kow used: 0.77 (estimated) Volatilization from Water: Henry LC: 1.53E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.473E+012 hours (3.114E+011 days) Half-Life from Model Lake : 8.153E+013 hours (3.397E+012 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.0157 0.322 1000 Water 50.8 1.44e+003 1000 Soil 49.1 2.88e+003 1000 Sediment 0.105 1.3e+004 0 Persistence Time: 826 hr
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