Try beta.chemspider
(5-Bromo-2-furyl)[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-piperazinyl]methanone
c1cc2c(cc1S(=O)(=O)N3CCN(CC3)C(=O)c4ccc(o4)Br)OCCO2
InChI=1S/C17H17BrN2O6S/c18-16-4-3-14(26-16)17(21)19-5-7-20(8-6-19)27(22,23)12-1-2-13-15(11-12)25-10-9-24-13/h1-4,11H,5-10H2
DEJIBMRAJOWQBC-UHFFFAOYSA-N
CSID:4012383, http://www.chemspider.com/Chemical-Structure.4012383.html (accessed 13:37, 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) = -0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.83 (Adapted Stein & Brown method) Melting Pt (deg C): 237.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.29E-012 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 102.9 log Kow used: -0.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2216e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.678E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.23 (KowWin est) Log Kaw used: -12.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.692 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0651 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9811 (months ) Biowin4 (Primary Survey Model) : 3.2204 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1986 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3778 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): 1.64E-007 Pa (1.23E-009 mm Hg) Log Koa (Koawin est ): 12.692 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.3 Octanol/air (Koa) model: 1.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 354.6328 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.716 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 146.3 Log Koc: 2.165 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: -0.23 (estimated) Volatilization from Water: Henry LC: 2.93E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.273E+011 hours (1.78E+010 days) Half-Life from Model Lake : 4.662E+012 hours (1.942E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.86e-005 0.637 1000 Water 49.1 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
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