Try beta.chemspider
6-Bromo-1-(methylsulfonyl)-1,2,3,4-tetrahydroquinoline
CS(=O)(=O)N1CCCc2c1ccc(c2)Br
InChI=1S/C10H12BrNO2S/c1-15(13,14)12-6-2-3-8-7-9(11)4-5-10(8)12/h4-5,7H,2-3,6H2,1H3
INKIEQMFJIFECL-UHFFFAOYSA-N
CSID:1243900, http://www.chemspider.com/Chemical-Structure.1243900.html (accessed 23:19, Jun 15, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.28 (Adapted Stein & Brown method) Melting Pt (deg C): 137.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.58E-006 (Modified Grain method) Subcooled liquid VP: 4.84E-005 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): 141.9 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6226.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.633E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -3.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.313 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5632 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5869 (weeks-months) Biowin4 (Primary Survey Model) : 3.4645 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0238 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5350 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): 0.00645 Pa (4.84E-005 mm Hg) Log Koa (Koawin est ): 6.313 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000465 Octanol/air (Koa) model: 5.05E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0165 Mackay model : 0.0359 Octanol/air (Koa) model: 4.04E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.6832 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.314 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.250900 E-17 cm3/molecule-sec Half-Life = 0.916 Days (at 7E11 mol/cm3) Half-Life = 21.987 Hrs Fraction sorbed to airborne particulates (phi): 0.0262 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 934.5 Log Koc: 2.971 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 = 1.098 (BCF = 12.53) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 2.6E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 385.3 hours (16.06 days) Half-Life from Model Lake : 4346 hours (181.1 days) Removal In Wastewater Treatment: Total removal: 2.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.61 percent Total to Air: 0.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.131 2.35 1000 Water 25.3 900 1000 Soil 74.4 1.8e+003 1000 Sediment 0.157 8.1e+003 0 Persistence Time: 881 hr
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