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Pentafluorophenyl trifluoroacetate
c1(c(c(c(c(c1F)F)F)F)F)OC(=O)C(F)(F)F
InChI=1S/C8F8O2/c9-1-2(10)4(12)6(5(13)3(1)11)18-7(17)8(14,15)16
VCQURUZYYSOUHP-UHFFFAOYSA-N
CSID:3532466, http://www.chemspider.com/Chemical-Structure.3532466.html (accessed 15:12, Jul 7, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 157.04 (Adapted Stein & Brown method) Melting Pt (deg C): 11.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 43.24 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 166.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.463E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -1.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.357 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -3.7820 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.1728 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4655 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3617 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0079 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): 351 Pa (2.63 mm Hg) Log Koa (Koawin est ): 4.357 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.56E-009 Octanol/air (Koa) model: 5.58E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.09E-007 Mackay model : 6.84E-007 Octanol/air (Koa) model: 4.47E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.3207 E-12 cm3/molecule-sec Half-Life = 33.352 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.97E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4028 Log Koc: 3.605 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.139E+005 L/mol-sec Kb Half-Life at pH 8: 0.758 seconds Kb Half-Life at pH 7: 7.584 seconds Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.616 (BCF = 41.28) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 0.0011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.598 hours Half-Life from Model Lake : 168.7 hours (7.028 days) Removal In Wastewater Treatment: Total removal: 34.76 percent Total biodegradation: 0.09 percent Total sludge adsorption: 4.69 percent Total to Air: 29.98 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.36 800 1000 Water 13.7 4.32e+003 1000 Soil 76.5 8.64e+003 1000 Sediment 0.396 3.89e+004 0 Persistence Time: 808 hr
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