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4,4,4-Trifluoro-3-hydroxy-1-(1-naphthyl)-3-(trifluoromethyl)-1-butanone
c1ccc2c(c1)cccc2C(=O)CC(C(F)(F)F)(C(F)(F)F)O
InChI=1S/C15H10F6O2/c16-14(17,18)13(23,15(19,20)21)8-12(22)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,23H,8H2
VNJDDMNCJMBWPO-UHFFFAOYSA-N
CSID:259439, http://www.chemspider.com/Chemical-Structure.259439.html (accessed 22:06, May 6, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.33 (Adapted Stein & Brown method) Melting Pt (deg C): 110.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-006 (Modified Grain method) Subcooled liquid VP: 7.58E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 21.33 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1905 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.08E-009 atm-m3/mole Group Method: 1.51E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.282E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -6.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.263 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6305 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1956 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6382 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1084 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5321 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): 0.00101 Pa (7.58E-006 mm Hg) Log Koa (Koawin est ): 10.263 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00297 Octanol/air (Koa) model: 0.0045 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0968 Mackay model : 0.192 Octanol/air (Koa) model: 0.265 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.4923 E-12 cm3/molecule-sec Half-Life = 0.476 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.706 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2659 Log Koc: 3.425 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 = 1.215 (BCF = 16.42) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 1.51E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.11E+006 hours (2.962E+005 days) Half-Life from Model Lake : 7.756E+007 hours (3.232E+006 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000298 11.4 1000 Water 4.64 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.632 3.89e+004 0 Persistence Time: 7.67e+003 hr
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