Try beta.chemspider
(5-Cyclopropyl-1,2-oxazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanone
CS(=O)(=O)c1cc(ccc1C(=O)c2cnoc2C3CC3)C(F)(F)F
InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3
OYIKARCXOQLFHF-UHFFFAOYSA-N
CSID:75869, http://www.chemspider.com/Chemical-Structure.75869.html (accessed 20:59, Apr 24, 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 Log Kow (Exper. database match) = 2.32 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.20 (Adapted Stein & Brown method) Melting Pt (deg C): 177.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-007 (Modified Grain method) MP (exp database): 140 deg C VP (exp database): 7.50E-09 mm Hg at 25 deg C Subcooled liquid VP: 1.03E-007 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 56.8 log Kow used: 2.32 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 6.2 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997); pH 5.5 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 129.91 mg/L Wat Sol (Exper. database match) = 6.20 Exper. Ref: TOMLIN,C (1997); pH 5.5 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.53E-011 atm-m3/mole Group Method: Incomplete Exper Database: 1.85E-10 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.224E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (exp database) Log Kaw used: -8.121 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.441 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1176 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7948 (months ) Biowin4 (Primary Survey Model) : 2.9642 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1240 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3385 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): 1.37E-005 Pa (1.03E-007 mm Hg) Log Koa (Koawin est ): 10.441 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.218 Octanol/air (Koa) model: 0.00678 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.888 Mackay model : 0.946 Octanol/air (Koa) model: 0.352 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.8493 E-12 cm3/molecule-sec Half-Life = 1.829 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.943 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.89E+004 Log Koc: 4.277 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 = 0.246 (BCF = 1.764) log Kow used: 2.32 (expkow database) Volatilization from Water: Henry LC: 1.85E-010 atm-m3/mole (Henry experimental database) Half-Life from Model River: 5.999E+006 hours (2.5E+005 days) Half-Life from Model Lake : 6.544E+007 hours (2.727E+006 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 0.00136 43.9 1000 Water 17.2 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 0.107 1.3e+004 0 Persistence Time: 2.2e+003 hr
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