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Ethyl heptafluorobutanoate
CCOC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI=1S/C6H5F7O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h2H2,1H3
JVHJRIQPDBCRRE-UHFFFAOYSA-N
CSID:9267, http://www.chemspider.com/Chemical-Structure.9267.html (accessed 13:13, Apr 25, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 78.87 (Adapted Stein & Brown method) Melting Pt (deg C): -64.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 46.4 (Mean VP of Antoine & Grain methods) BP (exp database): 95 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 47.25 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.295 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.128E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: 0.316 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.894 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0818 Biowin2 (Non-Linear Model) : 0.0042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8672 (months ) Biowin4 (Primary Survey Model) : 3.1461 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6424 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2859 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): 5.91E+003 Pa (44.3 mm Hg) Log Koa (Koawin est ): 2.894 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.08E-010 Octanol/air (Koa) model: 1.92E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.83E-008 Mackay model : 4.06E-008 Octanol/air (Koa) model: 1.54E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.9145 E-12 cm3/molecule-sec Half-Life = 11.696 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.95E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 576.6 Log Koc: 2.761 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.644E+003 L/mol-sec Kb Half-Life at pH 8: 7.028 minutes Kb Half-Life at pH 7: 1.171 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.773 (BCF = 59.34) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 0.0506 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.606 hours Half-Life from Model Lake : 148 hours (6.166 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.27 percent Total biodegradation: 0.03 percent Total sludge adsorption: 4.04 percent Total to Air: 91.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 37.9 281 1000 Water 45.8 1.44e+003 1000 Soil 14.4 2.88e+003 1000 Sediment 1.9 1.3e+004 0 Persistence Time: 184 hr
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