Try beta.chemspider
N-(4-Bromo-9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-2,4-dimethylbenzenesulfonamide
Cc1ccc(c(c1)C)S(=O)(=O)Nc2cc3c4c(oc3c(c2)Br)CCCC4=O
InChI=1S/C20H18BrNO4S/c1-11-6-7-18(12(2)8-11)27(24,25)22-13-9-14-19-16(23)4-3-5-17(19)26-20(14)15(21)10-13/h6-10,22H,3-5H2,1-2H3
KSZGYGGMKADUAL-UHFFFAOYSA-N
CSID:1143083, http://www.chemspider.com/Chemical-Structure.1143083.html (accessed 03:59, Jul 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) = 5.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.73 (Adapted Stein & Brown method) Melting Pt (deg C): 242.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-012 (Modified Grain method) Subcooled liquid VP: 6.08E-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): 0.01807 log Kow used: 5.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.040033 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.684E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.77 (KowWin est) Log Kaw used: -9.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5946 Biowin2 (Non-Linear Model) : 0.0228 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8254 (months ) Biowin4 (Primary Survey Model) : 2.8196 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2294 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1383 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): 8.11E-008 Pa (6.08E-010 mm Hg) Log Koa (Koawin est ): 15.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37 Octanol/air (Koa) model: 272 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 = 111.9070 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.147 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 : 1.819E+005 Log Koc: 5.260 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 = 2.902 (BCF = 798.2) log Kow used: 5.77 (estimated) Volatilization from Water: Henry LC: 1.3E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.536E+007 hours (3.973E+006 days) Half-Life from Model Lake : 1.04E+009 hours (4.335E+007 days) Removal In Wastewater Treatment: Total removal: 90.87 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.11 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 0.0211 2.29 1000 Water 3.65 1.44e+003 1000 Soil 45.6 2.88e+003 1000 Sediment 50.7 1.3e+004 0 Persistence Time: 3.75e+003 hr
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