Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-2-({3'-Fluoro-4'-[(2-methyl-2-propanyl)carbamoyl]-5-(trifluoromethyl)-2-biphenylyl}oxy)propanoic acid
FC(F)(F)c1ccc(O[C@H](C(=O)O)C)c(c1)c2ccc(C(=O)NC(C)(C)C)c(F)c2
InChI=1S/C21H21F4NO4/c1-11(19(28)29)30-17-8-6-13(21(23,24)25)10-15(17)12-5-7-14(16(22)9-12)18(27)26-20(2,3)4/h5-11H,1-4H3,(H,26,27)(H,28,29)/t11-/m0/s1
INJYVJAMXPSKEC-NSHDSACASA-N
CSID:9713954, http://www.chemspider.com/Chemical-Structure.9713954.html (accessed 21:53, May 2, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.83 (Adapted Stein & Brown method) Melting Pt (deg C): 230.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-011 (Modified Grain method) Subcooled liquid VP: 2.82E-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): 0.06838 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37259 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 : 3.66E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.423E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -11.825 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.075 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5555 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3749 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4848 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0811 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7580 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): 3.76E-007 Pa (2.82E-009 mm Hg) Log Koa (Koawin est ): 17.075 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.98 Octanol/air (Koa) model: 2.92E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.6535 E-12 cm3/molecule-sec Half-Life = 0.642 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.707 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.521E+004 Log Koc: 4.182 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: 5.25 (estimated) Volatilization from Water: Henry LC: 3.66E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.307E+010 hours (1.378E+009 days) Half-Life from Model Lake : 3.608E+011 hours (1.503E+010 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 2.35e-005 15.4 1000 Water 2.45 4.32e+003 1000 Soil 77.2 8.64e+003 1000 Sediment 20.4 3.89e+004 0 Persistence Time: 1.02e+004 hr
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