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N-{4-[(7-Bromo-2,3-dihydro-1,4-benzodioxin-6-yl)sulfamoyl]-2-methoxyphenyl}acetamide
CC(=O)Nc1ccc(cc1OC)S(=O)(=O)Nc2cc3c(cc2Br)OCCO3
InChI=1S/C17H17BrN2O6S/c1-10(21)19-13-4-3-11(7-15(13)24-2)27(22,23)20-14-9-17-16(8-12(14)18)25-5-6-26-17/h3-4,7-9,20H,5-6H2,1-2H3,(H,19,21)
WJQDJXKHJCUPLK-UHFFFAOYSA-N
CSID:11162653, http://www.chemspider.com/Chemical-Structure.11162653.html (accessed 13:38, Jul 6, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.41 (Adapted Stein & Brown method) Melting Pt (deg C): 262.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-013 (Modified Grain method) Subcooled liquid VP: 4.72E-011 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): 4.51 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30544 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.70E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.574E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -15.402 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0254 Biowin2 (Non-Linear Model) : 0.9863 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8240 (months ) Biowin4 (Primary Survey Model) : 3.4712 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3121 Biowin6 (MITI Non-Linear Model): 0.0389 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0741 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): 6.29E-009 Pa (4.72E-011 mm Hg) Log Koa (Koawin est ): 18.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 477 Octanol/air (Koa) model: 4.92E+005 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 = 133.9902 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.958 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4501 Log Koc: 3.653 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 = 1.530 (BCF = 33.86) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 9.7E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.291E+014 hours (5.378E+012 days) Half-Life from Model Lake : 1.408E+015 hours (5.867E+013 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 1.71e-006 1.92 1000 Water 11.2 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.223 1.3e+004 0 Persistence Time: 2.63e+003 hr
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