- 1 of 1 defined stereocentres
(2S)-2-[(2,6-Dichlorobenzoyl)amino]-3-(2',6'-dimethoxy-4-biphenylyl)propanoic acid
COC1=C(C(=CC=C1)OC)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=C(C=CC=C3Cl)Cl
InChI=1S/C24H21Cl2NO5/c1-31-19-7-4-8-20(32-2)21(19)15-11-9-14(10-12-15)13-18(24(29)30)27-23(28)22-16(25)5-3-6-17(22)26/h3-12,18H,13H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1
DRSJLVGDSNWQBI-SFHVURJKSA-N
CSID:8088394, http://www.chemspider.com/Chemical-Structure.8088394.html (accessed 08:52, Mar 28, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.07 (Adapted Stein & Brown method) Melting Pt (deg C): 287.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-015 (Modified Grain method) Subcooled liquid VP: 1.94E-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): 0.01167 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.030279 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 : 1.14E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.273E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -15.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7582 Biowin2 (Non-Linear Model) : 0.6570 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8570 (months ) Biowin4 (Primary Survey Model) : 3.5094 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0118 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3946 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): 2.59E-010 Pa (1.94E-012 mm Hg) Log Koa (Koawin est ): 21.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16E+004 Octanol/air (Koa) model: 3.33E+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 = 190.5980 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.673 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 : 2.651E+004 Log Koc: 4.423 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: 5.80 (estimated) Volatilization from Water: Henry LC: 1.14E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.119E+014 hours (4.661E+012 days) Half-Life from Model Lake : 1.22E+015 hours (5.084E+013 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 3.06e-005 1.35 1000 Water 2.95 1.44e+003 1000 Soil 54 2.88e+003 1000 Sediment 43.1 1.3e+004 0 Persistence Time: 4.87e+003 hr
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