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- 1 of 2 defined stereocentres
Ethyl N-({(3R)-4-[(4-methylphenyl)sulfonyl]-3-thiomorpholinyl}carbonyl)phenylalaninate
CCOC(=O)C(Cc1ccccc1)NC(=O)[C@@H]2CSCCN2S(=O)(=O)c3ccc(cc3)C
InChI=1S/C23H28N2O5S2/c1-3-30-23(27)20(15-18-7-5-4-6-8-18)24-22(26)21-16-31-14-13-25(21)32(28,29)19-11-9-17(2)10-12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,24,26)/t20?,21-/m0/s1
NDDSSAGSYFVBTG-LBAQZLPGSA-N
CSID:393776, http://www.chemspider.com/Chemical-Structure.393776.html (accessed 22:37, Jun 3, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.63 (Adapted Stein & Brown method) Melting Pt (deg C): 281.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.48E-015 (Modified Grain method) Subcooled liquid VP: 4.39E-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): 2.21 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4892 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.31E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.839E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -13.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.698 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1424 Biowin2 (Non-Linear Model) : 0.9974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1042 (months ) Biowin4 (Primary Survey Model) : 3.4623 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1049 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2342 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): 5.85E-010 Pa (4.39E-012 mm Hg) Log Koa (Koawin est ): 16.698 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.13E+003 Octanol/air (Koa) model: 1.22E+004 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 = 83.8136 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.531 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.391E+005 Log Koc: 5.379 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec Kb Half-Life at pH 8: 183.520 days Kb Half-Life at pH 7: 5.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.698 (BCF = 49.94) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 6.31E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.026E+012 hours (8.44E+010 days) Half-Life from Model Lake : 2.21E+013 hours (9.208E+011 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 0.00127 3.06 1000 Water 10.3 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.336 1.3e+004 0 Persistence Time: 2.7e+003 hr
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