Try beta.chemspider
3-[4-(5-{5-Chloro-6-[(1,1,1-trifluoro-2-propanyl)oxy]-3-pyridinyl}-1,2,4-oxadiazol-3-yl)-3-methylphenyl]propanoic acid
CC1=C(C=CC(=C1)CCC(=O)O)C2=NOC(=N2)C3=CC(=C(N=C3)OC(C)C(F)(F)F)Cl
InChI=1S/C20H17ClF3N3O4/c1-10-7-12(4-6-16(28)29)3-5-14(10)17-26-18(31-27-17)13-8-15(21)19(25-9-13)30-11(2)20(22,23)24/h3,5,7-9,11H,4,6H2,1-2H3,(H,28,29)
RZYDSGOZSVUMSW-UHFFFAOYSA-N
CSID:9801411, http://www.chemspider.com/Chemical-Structure.9801411.html (accessed 07:06, May 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.75 (Adapted Stein & Brown method) Melting Pt (deg C): 234.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.77E-012 (Modified Grain method) Subcooled liquid VP: 1.77E-009 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): 0.08208 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.369 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.139E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -12.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.716 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0129 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4149 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0572 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2167 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2495 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): 2.36E-007 Pa (1.77E-009 mm Hg) Log Koa (Koawin est ): 17.716 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.7 Octanol/air (Koa) model: 1.28E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.1011 E-12 cm3/molecule-sec Half-Life = 0.625 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.505 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.899E+004 Log Koc: 4.996 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 = 0.750 (BCF = 5.623) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 1.21E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.033E+011 hours (4.304E+009 days) Half-Life from Model Lake : 1.127E+012 hours (4.696E+010 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 1.2e-005 15 1000 Water 2.14 4.32e+003 1000 Soil 73.1 8.64e+003 1000 Sediment 24.7 3.89e+004 0 Persistence Time: 1.08e+004 hr
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