- 2 of 2 defined stereocentres
5-{3-[(2S)-2-{(3S)-3-Hydroxy-4-[3-(trifluoromethyl)phenyl]butyl}-5-oxo-1-pyrrolidinyl]propyl}-2-thiophenecarboxylic acid
FC(F)(F)c1cccc(c1)C[C@@H](O)CC[C@@H]2N(C(=O)CC2)CCCc3sc(cc3)C(=O)O
InChI=1S/C23H26F3NO4S/c24-23(25,26)16-4-1-3-15(13-16)14-18(28)8-6-17-7-11-21(29)27(17)12-2-5-19-9-10-20(32-19)22(30)31/h1,3-4,9-10,13,17-18,28H,2,5-8,11-12,14H2,(H,30,31)/t17-,18-/m0/s1
JYZXGURJKNAFPT-ROUUACIJSA-N
CSID:8359111, http://www.chemspider.com/Chemical-Structure.8359111.html (accessed 02:14, Sep 22, 2023)
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) = 5.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.21 (Adapted Stein & Brown method) Melting Pt (deg C): 258.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.71E-016 (Modified Grain method) Subcooled liquid VP: 1.67E-013 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): 0.0328 log Kow used: 5.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.058372 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.91E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.871E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.31 (KowWin est) Log Kaw used: -15.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6587 Biowin2 (Non-Linear Model) : 0.1254 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6926 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1015 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1690 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4121 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): 2.23E-011 Pa (1.67E-013 mm Hg) Log Koa (Koawin est ): 21.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E+005 Octanol/air (Koa) model: 3.13E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.8014 E-12 cm3/molecule-sec Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.999 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.178E+004 Log Koc: 4.338 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: 5.31 (estimated) Volatilization from Water: Henry LC: 3.91E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.245E+014 hours (1.352E+013 days) Half-Life from Model Lake : 3.54E+015 hours (1.475E+014 days) Removal In Wastewater Treatment: Total removal: 85.36 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.63 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 4.8e-005 6 1000 Water 2.33 4.32e+003 1000 Soil 75.6 8.64e+003 1000 Sediment 22 3.89e+004 0 Persistence Time: 1.04e+004 hr
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