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2-Bromo-3-phenyl-1-benzothiophene 1,1-dioxide
c1ccc(cc1)C2=C(S(=O)(=O)c3c2cccc3)Br
InChI=1S/C14H9BrO2S/c15-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)18(14,16)17/h1-9H
MDHDCYAENZKEQD-UHFFFAOYSA-N
CSID:12285418, http://www.chemspider.com/Chemical-Structure.12285418.html (accessed 04:34, Jul 9, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.48 (Adapted Stein & Brown method) Melting Pt (deg C): 164.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-007 (Modified Grain method) Subcooled liquid VP: 3.11E-006 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): 137.7 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93.399 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.35E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.529E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -6.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.726 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6766 Biowin2 (Non-Linear Model) : 0.0148 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5403 (weeks-months) Biowin4 (Primary Survey Model) : 3.4246 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0727 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5545 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): 0.000415 Pa (3.11E-006 mm Hg) Log Koa (Koawin est ): 8.726 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00723 Octanol/air (Koa) model: 0.000131 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.207 Mackay model : 0.367 Octanol/air (Koa) model: 0.0103 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.8251 E-12 cm3/molecule-sec Half-Life = 0.347 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.164 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.528000 E-17 cm3/molecule-sec Half-Life = 0.325 Days (at 7E11 mol/cm3) Half-Life = 7.796 Hrs Fraction sorbed to airborne particulates (phi): 0.287 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.633E+004 Log Koc: 4.213 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 = 0.946 (BCF = 8.833) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 6.35E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.652E+005 hours (6885 days) Half-Life from Model Lake : 1.803E+006 hours (7.512E+004 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 0.0557 4.03 1000 Water 22.6 900 1000 Soil 77.3 1.8e+003 1000 Sediment 0.104 8.1e+003 0 Persistence Time: 1.25e+003 hr
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