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1-(2,4-Dimethoxyphenyl)-2,2,2-trifluoroethanone
COc1ccc(c(c1)OC)C(=O)C(F)(F)F
InChI=1S/C10H9F3O3/c1-15-6-3-4-7(8(5-6)16-2)9(14)10(11,12)13/h3-5H,1-2H3
SLMOFSKRLCGLIX-UHFFFAOYSA-N
CSID:3316260, http://www.chemspider.com/Chemical-Structure.3316260.html (accessed 14:09, Jun 14, 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) = 2.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 253.34 (Adapted Stein & Brown method) Melting Pt (deg C): 49.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0134 (Modified Grain method) Subcooled liquid VP: 0.0224 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): 345.4 log Kow used: 2.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 165.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.195E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.25 (KowWin est) Log Kaw used: -4.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3863 Biowin2 (Non-Linear Model) : 0.1254 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0300 (months ) Biowin4 (Primary Survey Model) : 3.3675 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6013 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3548 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): 2.99 Pa (0.0224 mm Hg) Log Koa (Koawin est ): 7.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E-006 Octanol/air (Koa) model: 3.95E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.63E-005 Mackay model : 8.04E-005 Octanol/air (Koa) model: 0.000316 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.636 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.83E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 105.3 Log Koc: 2.022 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 = 0.193 (BCF = 1.561) log Kow used: 2.25 (estimated) Volatilization from Water: Henry LC: 2.7E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3320 hours (138.3 days) Half-Life from Model Lake : 3.635E+004 hours (1514 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.46 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0528 1.27 1000 Water 25.2 1.44e+003 1000 Soil 74.6 2.88e+003 1000 Sediment 0.14 1.3e+004 0 Persistence Time: 1.18e+003 hr
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