Pentafluorobenzenethiol
c1(c(c(c(c(c1F)F)S)F)F)F
InChI=1S/C6HF5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
UVAMFBJPMUMURT-UHFFFAOYSA-N
CSID:12500, http://www.chemspider.com/Chemical-Structure.12500.html (accessed 00:40, Mar 29, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 151.39 (Adapted Stein & Brown method) Melting Pt (deg C): -6.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54 (Mean VP of Antoine & Grain methods) MP (exp database): -24 deg C BP (exp database): 143 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 30.99 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 201.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-003 atm-m3/mole Group Method: 6.00E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.707E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -1.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.025 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -3.3977 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7222 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6263 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2037 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8361 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): 677 Pa (5.08 mm Hg) Log Koa (Koawin est ): 5.025 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.43E-009 Octanol/air (Koa) model: 2.6E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.6E-007 Mackay model : 3.54E-007 Octanol/air (Koa) model: 2.08E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.6830 E-12 cm3/molecule-sec Half-Life = 15.661 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.57E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3380 Log Koc: 3.529 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 = 2.139 (BCF = 137.8) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 0.06 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.457 hours Half-Life from Model Lake : 134.5 hours (5.605 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.19 percent Total biodegradation: 0.05 percent Total sludge adsorption: 10.29 percent Total to Air: 85.85 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 30.1 376 1000 Water 36.7 4.32e+003 1000 Soil 26.4 8.64e+003 1000 Sediment 6.78 3.89e+004 0 Persistence Time: 249 hr
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