Try beta.chemspider
- 1 of 1 defined stereocentres
4-Fluoro-N-({[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxy}carbonyl)-D-phenylalanine
Fc1ccc(cc1)C[C@H](C(=O)O)NC(=O)OCc3oc2ccc(cc2c3)c4ccc(F)cc4
InChI=1S/C25H19F2NO5/c26-19-6-1-15(2-7-19)11-22(24(29)30)28-25(31)32-14-21-13-18-12-17(5-10-23(18)33-21)16-3-8-20(27)9-4-16/h1-10,12-13,22H,11,14H2,(H,28,31)(H,29,30)/t22-/m1/s1
IDONYPMIPXYFLY-JOCHJYFZSA-N
CSID:9692854, http://www.chemspider.com/Chemical-Structure.9692854.html (accessed 07:30, Apr 26, 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) = 5.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 584.01 (Adapted Stein & Brown method) Melting Pt (deg C): 251.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.53E-013 (Modified Grain method) Subcooled liquid VP: 1.92E-010 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): 0.04421 log Kow used: 5.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.069078 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.773E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.75 (KowWin est) Log Kaw used: -13.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8804 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6307 (recalcitrant) Biowin4 (Primary Survey Model) : 3.7340 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5219 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4173 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): 2.56E-008 Pa (1.92E-010 mm Hg) Log Koa (Koawin est ): 19.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 117 Octanol/air (Koa) model: 2.96E+006 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 = 85.2506 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.506 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 : 1.447E+006 Log Koc: 6.160 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.992E-004 L/mol-sec Kb Half-Life at pH 8: 31.412 years Kb Half-Life at pH 7: 314.117 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.75 (estimated) Volatilization from Water: Henry LC: 1.14E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.091E+012 hours (4.547E+010 days) Half-Life from Model Lake : 1.19E+013 hours (4.96E+011 days) Removal In Wastewater Treatment: Total removal: 90.73 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.97 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 1.01e-005 3.01 1000 Water 1.54 4.32e+003 1000 Soil 65.2 8.64e+003 1000 Sediment 33.3 3.89e+004 0 Persistence Time: 1.21e+004 hr
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