- 1 of 1 defined stereocentres
4-[2-Oxo-2-({(S)-phenyl[2-(1-piperidinyl)phenyl]methyl}amino)ethyl]benzoic acid
C1CCN(CC1)C2=CC=CC=C2[C@H](C3=CC=CC=C3)NC(=O)CC4=CC=C(C=C4)C(=O)O
InChI=1S/C27H28N2O3/c30-25(19-20-13-15-22(16-14-20)27(31)32)28-26(21-9-3-1-4-10-21)23-11-5-6-12-24(23)29-17-7-2-8-18-29/h1,3-6,9-16,26H,2,7-8,17-19H2,(H,28,30)(H,31,32)/t26-/m0/s1
KLYSDWDGUUKBSX-SANMLTNESA-N
CSID:8774011, http://www.chemspider.com/Chemical-Structure.8774011.html (accessed 03:00, Apr 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) = 5.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.40 (Adapted Stein & Brown method) Melting Pt (deg C): 278.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.55E-015 (Modified Grain method) Subcooled liquid VP: 6.04E-012 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): 0.02386 log Kow used: 5.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20905 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 : 4.26E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.257E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.77 (KowWin est) Log Kaw used: -15.759 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.529 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9080 Biowin2 (Non-Linear Model) : 0.8994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9782 (months ) Biowin4 (Primary Survey Model) : 3.0910 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0040 Biowin6 (MITI Non-Linear Model): 0.0113 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2523 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): 8.05E-010 Pa (6.04E-012 mm Hg) Log Koa (Koawin est ): 21.529 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.73E+003 Octanol/air (Koa) model: 8.3E+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 = 223.0616 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.575 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 : 1.636E+005 Log Koc: 5.214 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: 5.77 (estimated) Volatilization from Water: Henry LC: 4.26E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.845E+014 hours (1.185E+013 days) Half-Life from Model Lake : 3.104E+015 hours (1.293E+014 days) Removal In Wastewater Treatment: Total removal: 90.87 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.11 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 3.53e-006 1.15 1000 Water 3.05 1.44e+003 1000 Soil 54.6 2.88e+003 1000 Sediment 42.3 1.3e+004 0 Persistence Time: 4.82e+003 hr
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