Try beta.chemspider
- 1 of 1 defined stereocentres
4-[(1S)-1-{[5-Chloro-2-(4-fluorophenoxy)benzoyl]amino}ethyl]benzoic acid
C[C@@H](C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(C=CC(=C2)Cl)OC3=CC=C(C=C3)F
InChI=1S/C22H17ClFNO4/c1-13(14-2-4-15(5-3-14)22(27)28)25-21(26)19-12-16(23)6-11-20(19)29-18-9-7-17(24)8-10-18/h2-13H,1H3,(H,25,26)(H,27,28)/t13-/m0/s1
MWBNCZHVEXULBD-ZDUSSCGKSA-N
CSID:9699240, http://www.chemspider.com/Chemical-Structure.9699240.html (accessed 04:34, Apr 27, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.36 (Adapted Stein & Brown method) Melting Pt (deg C): 254.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.42E-013 (Modified Grain method) Subcooled liquid VP: 1.4E-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): 0.07897 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.081859 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 : 1.98E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.048E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -14.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.362 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0770 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6466 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3891 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2844 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7867 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): 1.87E-008 Pa (1.4E-010 mm Hg) Log Koa (Koawin est ): 19.362 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 161 Octanol/air (Koa) model: 5.65E+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 = 18.7544 E-12 cm3/molecule-sec Half-Life = 0.570 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.844 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 : 1.812E+004 Log Koc: 4.258 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: 5.27 (estimated) Volatilization from Water: Henry LC: 1.98E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.015E+012 hours (2.506E+011 days) Half-Life from Model Lake : 6.562E+013 hours (2.734E+012 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 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 2.89e-006 13.7 1000 Water 2.41 4.32e+003 1000 Soil 76.7 8.64e+003 1000 Sediment 20.9 3.89e+004 0 Persistence Time: 1.03e+004 hr
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