5,5-Dimethyl-4-methylene-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CC1(C(=C)N(C(=O)O1)c2cccc(c2)C(F)(F)F)C
InChI=1S/C13H12F3NO2/c1-8-12(2,3)19-11(18)17(8)10-6-4-5-9(7-10)13(14,15)16/h4-7H,1H2,2-3H3
XMDXUVKAVZYBCX-UHFFFAOYSA-N
CSID:3936646, http://www.chemspider.com/Chemical-Structure.3936646.html (accessed 03:03, Apr 20, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.82 (Adapted Stein & Brown method) Melting Pt (deg C): 106.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-005 (Modified Grain method) Subcooled liquid VP: 0.00027 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): 1.999 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.73148 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.25E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.713E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -3.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.223 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0064 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8280 (months ) Biowin4 (Primary Survey Model) : 3.2222 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0275 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1861 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): 0.036 Pa (0.00027 mm Hg) Log Koa (Koawin est ): 8.223 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.33E-005 Octanol/air (Koa) model: 4.1E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.003 Mackay model : 0.00662 Octanol/air (Koa) model: 0.00327 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.0535 E-12 cm3/molecule-sec Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.883 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): 0.00481 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1925 Log Koc: 3.284 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 = 2.865 (BCF = 732.9) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 6.25E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 156 hours (6.498 days) Half-Life from Model Lake : 1839 hours (76.65 days) Removal In Wastewater Treatment: Total removal: 62.72 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.03 percent Total to Air: 0.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.177 7.4 1000 Water 11 1.44e+003 1000 Soil 74.2 2.88e+003 1000 Sediment 14.6 1.3e+004 0 Persistence Time: 1.87e+003 hr
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