Try beta.chemspider
- 3 of 3 defined stereocentres
(4S)-3-({(2S,3R)-1-[(4-Methylphenyl)sulfonyl]-2-phenyl-3-pyrrolidinyl}carbonyl)-4-phenyl-1,3-oxazolidin-2-one
O=S(=O)(c1ccc(cc1)C)N5[C@H](c2ccccc2)[C@H](C(=O)N4C(=O)OC[C@@H]4c3ccccc3)CC5
InChI=1S/C27H26N2O5S/c1-19-12-14-22(15-13-19)35(32,33)28-17-16-23(25(28)21-10-6-3-7-11-21)26(30)29-24(18-34-27(29)31)20-8-4-2-5-9-20/h2-15,23-25H,16-18H2,1H3/t23-,24-,25-/m1/s1
GFYDEEHMBTVEGI-UBFVSLLYSA-N
CSID:9744192, http://www.chemspider.com/Chemical-Structure.9744192.html (accessed 02:41, Jun 2, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 699.11 (Adapted Stein & Brown method) Melting Pt (deg C): 305.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-016 (Modified Grain method) Subcooled liquid VP: 1.76E-013 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): 0.1057 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0038324 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.817E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -11.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.466 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8248 Biowin2 (Non-Linear Model) : 0.5542 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0842 (months ) Biowin4 (Primary Survey Model) : 3.0812 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5387 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6898 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): 2.35E-011 Pa (1.76E-013 mm Hg) Log Koa (Koawin est ): 16.466 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.28E+005 Octanol/air (Koa) model: 7.18E+003 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 = 79.1136 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.622 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 : 3.072E+006 Log Koc: 6.487 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 = 2.808 (BCF = 643.3) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 3.04E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.266E+010 hours (1.777E+009 days) Half-Life from Model Lake : 4.654E+011 hours (1.939E+010 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 0.0634 3.24 1000 Water 10.7 1.44e+003 1000 Soil 77 2.88e+003 1000 Sediment 12.2 1.3e+004 0 Persistence Time: 2.02e+003 hr
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