Try beta.chemspider
- 3 of 3 defined stereocentres
(4R)-3-[(2S,3S)-2-Benzyl-3-hydroxy-4-phenylbutanoyl]-4-isopropyl-1,3-oxazolidin-2-one
CC(C)[C@@H]1COC(=O)N1C(=O)[C@@H](Cc2ccccc2)[C@H](Cc3ccccc3)O
InChI=1S/C23H27NO4/c1-16(2)20-15-28-23(27)24(20)22(26)19(13-17-9-5-3-6-10-17)21(25)14-18-11-7-4-8-12-18/h3-12,16,19-21,25H,13-15H2,1-2H3/t19-,20-,21-/m0/s1
DXZHGNRANXRDRK-ACRUOGEOSA-N
CSID:555332, http://www.chemspider.com/Chemical-Structure.555332.html (accessed 22:18, May 15, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.38 (Adapted Stein & Brown method) Melting Pt (deg C): 240.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-014 (Modified Grain method) Subcooled liquid VP: 2.56E-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): 0.7947 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.71456 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.516E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -10.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.309 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0902 Biowin2 (Non-Linear Model) : 0.9696 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4104 (weeks-months) Biowin4 (Primary Survey Model) : 3.2995 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4098 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5299 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): 3.41E-010 Pa (2.56E-012 mm Hg) Log Koa (Koawin est ): 15.309 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.79E+003 Octanol/air (Koa) model: 500 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 = 66.0459 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.943 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 : 2.021E+004 Log Koc: 4.306 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 = 1.986 (BCF = 96.87) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 2.57E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.45E+009 hours (1.854E+008 days) Half-Life from Model Lake : 4.854E+010 hours (2.023E+009 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 0.109 3.89 1000 Water 14.4 900 1000 Soil 78.2 1.8e+003 1000 Sediment 7.3 8.1e+003 0 Persistence Time: 1.3e+003 hr
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