- 1 of 1 defined stereocentres
3-[(6R)-6-{[(4-Chlorophenyl)sulfonyl]amino}-2-methyl-5,6,7,8-tetrahydro-1-naphthalenyl]propanoic acid
Cc1ccc2c(c1CCC(=O)O)CC[C@H](C2)NS(=O)(=O)c3ccc(cc3)Cl
InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1
HWEOXFSBSQIWSY-MRXNPFEDSA-N
CSID:8114465, http://www.chemspider.com/Chemical-Structure.8114465.html (accessed 13:37, Dec 4, 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) = 5.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.93 (Adapted Stein & Brown method) Melting Pt (deg C): 240.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.77E-012 (Modified Grain method) Subcooled liquid VP: 8.08E-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): 0.1755 log Kow used: 5.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20744 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 : 5.72E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.153E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.37 (KowWin est) Log Kaw used: -10.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.001 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6623 Biowin2 (Non-Linear Model) : 0.1361 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1563 (months ) Biowin4 (Primary Survey Model) : 3.2053 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3088 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7437 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): 1.08E-007 Pa (8.08E-010 mm Hg) Log Koa (Koawin est ): 16.001 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27.8 Octanol/air (Koa) model: 2.46E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.7403 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.434 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.286E+004 Log Koc: 4.632 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: 5.37 (estimated) Volatilization from Water: Henry LC: 5.72E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.067E+009 hours (8.614E+007 days) Half-Life from Model Lake : 2.255E+010 hours (9.397E+008 days) Removal In Wastewater Treatment: Total removal: 86.41 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.67 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 0.00322 4.87 1000 Water 4.67 1.44e+003 1000 Soil 64.3 2.88e+003 1000 Sediment 31 1.3e+004 0 Persistence Time: 3.97e+003 hr
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