ChemSpider 2D Image | (4S,5R)-3-(tert-butoxycarbonyl)-2-(4-methoxyphenyl)-4-phenyloxazolidine-5-carboxylic acid | C22H25NO6

(4S,5R)-3-(tert-butoxycarbonyl)-2-(4-methoxyphenyl)-4-phenyloxazolidine-5-carboxylic acid

  • Molecular FormulaC22H25NO6
  • Average mass399.437 Da
  • Monoisotopic mass399.168182 Da
  • ChemSpider ID7997994
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R,4S,5R)-2-(4-Methoxyphenyl)-3-{[(2-methyl-2-propanyl)oxy]carbonyl}-4-phenyl-1,3-oxazolidin-5-carbonsäure [German] [ACD/IUPAC Name]
(2R,4S,5R)-2-(4-Methoxyphenyl)-3-{[(2-methyl-2-propanyl)oxy]carbonyl}-4-phenyl-1,3-oxazolidine-5-carboxylic acid [ACD/IUPAC Name]
(2R,4S,5R)-3-(tert-Butoxycarbonyl)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
(2R,4S,5R)-3-(tert-Butoxycarbonyl)-2-(4-methoxyphenyl)-4-phenyloxazolidine-5-carboxylic acid
(4S,5R)-3-(tert-butoxycarbonyl)-2-(4-methoxyphenyl)-4-phenyloxazolidine-5-carboxylic acid
155396-69-3 [RN]
3,5-Oxazolidinedicarboxylic acid, 2-(4-methoxyphenyl)-4-phenyl-, 3-(1,1-dimethylethyl) ester, (2R,4S,5R)- [ACD/Index Name]
Acide (2R,4S,5R)-2-(4-méthoxyphényl)-3-{[(2-méthyl-2-propanyl)oxy]carbonyl}-4-phényl-1,3-oxazolidine-5-carboxylique [French] [ACD/IUPAC Name]
(2R,4S,5R)-(2R,4S,5R)-3-tert-butoxycarbonyl-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
(4s,5r)-3-tert-butoxycarbony-2-(4-anisyl)--phenyl-5-oxazolidinecarboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 573.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 300.8±30.1 °C
    Index of Refraction: 1.568
    Molar Refractivity: 105.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 1.65
    ACD/KOC (pH 5.5): 9.83
    ACD/LogD (pH 7.4): 0.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 85 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 322.6±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  3.93
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  509.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  217.19  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.38E-010  (Modified Grain method)
        Subcooled liquid VP: 1.55E-008 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):  3.38
           log Kow used: 3.93 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  19.807 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.33E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.146E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.93  (KowWin est)
      Log Kaw used:  -13.419  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.349
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4383
       Biowin2 (Non-Linear Model)     :   0.1075
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3774  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7695  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0057
       Biowin6 (MITI Non-Linear Model):   0.0136
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2440
     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):  2.07E-006 Pa (1.55E-008 mm Hg)
      Log Koa (Koawin est  ): 17.349
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.45 
           Octanol/air (Koa) model:  5.48E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.981 
           Mackay model           :  0.991 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 110.2985 E-12 cm3/molecule-sec
          Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.164 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  956.1
          Log Koc:  2.981 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.598E-019  L/mol-sec
      Kb Half-Life at pH 8: 1.374E+017  years  
      Kb Half-Life at pH 7: 1.374E+018  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 3.93 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.254E+012  hours   (5.226E+010 days)
        Half-Life from Model Lake : 1.368E+013  hours   (5.701E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              26.97  percent
        Total biodegradation:        0.30  percent
        Total sludge adsorption:    26.68  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       5.61e-007       2.33         1000       
       Water     11              900          1000       
       Soil      86.8            1.8e+003     1000       
       Sediment  2.21            8.1e+003     0          
         Persistence Time: 1.88e+003 hr
    
    
    
    
                        

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