Try beta.chemspider
4,4-Bis(trifluoromethyl)-2-oxetanone
C1C(=O)OC1(C(F)(F)F)C(F)(F)F
InChI=1S/C5H2F6O2/c6-4(7,8)3(5(9,10)11)1-2(12)13-3/h1H2
ACSBMCAYILYABW-UHFFFAOYSA-N
CSID:89652, http://www.chemspider.com/Chemical-Structure.89652.html (accessed 16:54, May 17, 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) = 0.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 148.50 (Adapted Stein & Brown method) Melting Pt (deg C): -28.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.3 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6702 log Kow used: 0.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 152.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.45E-003 atm-m3/mole Group Method: 1.58E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.756E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.91 (KowWin est) Log Kaw used: -0.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.372 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4021 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6416 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0743 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6285 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5537 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): 524 Pa (3.93 mm Hg) Log Koa (Koawin est ): 1.372 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.73E-009 Octanol/air (Koa) model: 5.78E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.07E-007 Mackay model : 4.58E-007 Octanol/air (Koa) model: 4.62E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0997 E-12 cm3/molecule-sec Half-Life = 107.263 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.32E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 196.2 Log Koc: 2.293 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 = 0.500 (BCF = 3.162) log Kow used: 0.91 (estimated) Volatilization from Water: Henry LC: 0.000158 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.817 hours Half-Life from Model Lake : 195.3 hours (8.138 days) Removal In Wastewater Treatment: Total removal: 9.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.68 percent Total to Air: 7.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 17.8 2.58e+003 1000 Water 50.2 4.32e+003 1000 Soil 32 8.64e+003 1000 Sediment 0.107 3.89e+004 0 Persistence Time: 411 hr
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