4-tert-butyl-N-(9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)benzenesulfonamide
CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2)c4c(o3)CCCC4=O
InChI=1S/C22H23NO4S/c1-22(2,3)14-7-10-16(11-8-14)28(25,26)23-15-9-12-19-17(13-15)21-18(24)5-4-6-20(21)27-19/h7-13,23H,4-6H2,1-3H3
ZUFZRTXYNTWEKU-UHFFFAOYSA-N
CSID:1000587, http://www.chemspider.com/Chemical-Structure.1000587.html (accessed 05:19, Apr 20, 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) = 5.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.65 (Adapted Stein & Brown method) Melting Pt (deg C): 233.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-011 (Modified Grain method) Subcooled liquid VP: 1.88E-009 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): 0.04355 log Kow used: 5.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.042252 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.89E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.273E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.69 (KowWin est) Log Kaw used: -8.550 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.240 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4359 Biowin2 (Non-Linear Model) : 0.0143 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0113 (months ) Biowin4 (Primary Survey Model) : 3.0301 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2425 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1586 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): 2.51E-007 Pa (1.88E-009 mm Hg) Log Koa (Koawin est ): 14.240 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12 Octanol/air (Koa) model: 42.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.9111 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.932E+005 Log Koc: 5.467 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 = 2.844 (BCF = 698.7) log Kow used: 5.69 (estimated) Volatilization from Water: Henry LC: 6.89E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.694E+007 hours (7.059E+005 days) Half-Life from Model Lake : 1.848E+008 hours (7.701E+006 days) Removal In Wastewater Treatment: Total removal: 90.25 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.50 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 0.0151 1.23 1000 Water 4.18 1.44e+003 1000 Soil 45.1 2.88e+003 1000 Sediment 50.7 1.3e+004 0 Persistence Time: 3.4e+003 hr
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