Try beta.chemspider
1,1,1-Trifluoro-2-pentanone
CCCC(=O)C(F)(F)F
InChI=1S/C5H7F3O/c1-2-3-4(9)5(6,7)8/h2-3H2,1H3
NOKZRKZHFDRIOJ-UHFFFAOYSA-N
CSID:208221, http://www.chemspider.com/Chemical-Structure.208221.html (accessed 09:09, Aug 1, 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) = 1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 77.72 (Adapted Stein & Brown method) Melting Pt (deg C): -70.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 106 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8499 log Kow used: 1.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3399.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.88E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.299E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (KowWin est) Log Kaw used: -1.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.711 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1673 Biowin2 (Non-Linear Model) : 0.0060 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3541 (weeks-months) Biowin4 (Primary Survey Model) : 3.3490 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5644 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4166 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): 1.37E+004 Pa (103 mm Hg) Log Koa (Koawin est ): 2.711 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E-010 Octanol/air (Koa) model: 1.26E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.89E-009 Mackay model : 1.75E-008 Octanol/air (Koa) model: 1.01E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.9363 E-12 cm3/molecule-sec Half-Life = 2.717 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 32.608 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.27E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 31.1 Log Koc: 1.493 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 = 0.195 (BCF = 1.568) log Kow used: 1.16 (estimated) Volatilization from Water: Henry LC: 0.000688 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.215 hours Half-Life from Model Lake : 123.4 hours (5.142 days) Removal In Wastewater Treatment: Total removal: 24.29 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.46 percent Total to Air: 22.75 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 21 65.2 1000 Water 54.3 900 1000 Soil 24.6 1.8e+003 1000 Sediment 0.119 8.1e+003 0 Persistence Time: 186 hr
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