- Double-bond stereo
(2E)-1,1,1-Trifluoro-4-oxo-4-phenyl-2-buten-2-yl 4-(methylsulfanyl)benzoate
CSc1ccc(cc1)C(=O)O/C(=C/C(=O)c2ccccc2)/C(F)(F)F
InChI=1S/C18H13F3O3S/c1-25-14-9-7-13(8-10-14)17(23)24-16(18(19,20)21)11-15(22)12-5-3-2-4-6-12/h2-11H,1H3/b16-11+
FYOXXDMISXLCKD-LFIBNONCSA-N
CSID:4943326, http://www.chemspider.com/Chemical-Structure.4943326.html (accessed 01:32, Apr 18, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.59 (Adapted Stein & Brown method) Melting Pt (deg C): 151.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-007 (Modified Grain method) Subcooled liquid VP: 3.67E-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): 0.695 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.7437 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.96E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.318E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -6.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.056 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3618 Biowin2 (Non-Linear Model) : 0.0804 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0163 (months ) Biowin4 (Primary Survey Model) : 3.2564 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2164 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1777 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): 0.000489 Pa (3.67E-006 mm Hg) Log Koa (Koawin est ): 11.056 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00613 Octanol/air (Koa) model: 0.0279 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.181 Mackay model : 0.329 Octanol/air (Koa) model: 0.691 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.4130 E-12 cm3/molecule-sec Half-Life = 0.286 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.431 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.255 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.214E+004 Log Koc: 4.345 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.898E-002 L/mol-sec Kb Half-Life at pH 8: 163.788 days Kb Half-Life at pH 7: 4.484 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.932 (BCF = 85.52) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 6.96E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.61E+005 hours (6709 days) Half-Life from Model Lake : 1.757E+006 hours (7.319E+004 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.0304 6.57 1000 Water 8.45 1.44e+003 1000 Soil 83 2.88e+003 1000 Sediment 8.54 1.3e+004 0 Persistence Time: 2.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight