Try beta.chemspider
({[(Trifluoromethyl)sulfonyl]oxy}selanyl)benzene
c1ccc(cc1)[Se]OS(=O)(=O)C(F)(F)F
InChI=1S/C7H5F3O3SSe/c8-7(9,10)14(11,12)13-15-6-4-2-1-3-5-6/h1-5H
WSBBSYJIJBSMBB-UHFFFAOYSA-N
CSID:169117, http://www.chemspider.com/Chemical-Structure.169117.html (accessed 20:29, Aug 8, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 327.29 (Adapted Stein & Brown method) Melting Pt (deg C): 106.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.22E-005 (Modified Grain method) Subcooled liquid VP: 0.000453 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): 4.311 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 97.452 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.724E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -3.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.781 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2100 Biowin2 (Non-Linear Model) : 0.0055 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0339 (months ) Biowin4 (Primary Survey Model) : 3.1380 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1024 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5771 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): 0.0604 Pa (0.000453 mm Hg) Log Koa (Koawin est ): 7.781 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.97E-005 Octanol/air (Koa) model: 1.48E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00179 Mackay model : 0.00396 Octanol/air (Koa) model: 0.00118 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.9498 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.917 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00287 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2261 Log Koc: 3.354 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 = 2.388 (BCF = 244.2) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 4.14E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 248.8 hours (10.37 days) Half-Life from Model Lake : 2861 hours (119.2 days) Removal In Wastewater Treatment: Total removal: 30.66 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.17 percent Total to Air: 0.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.108 3.84 1000 Water 13.2 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 4.05 1.3e+004 0 Persistence Time: 1.66e+003 hr
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