ChemSpider 2D Image | [(5R)-3-Isopropyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate | C14H19NO5S

[(5R)-3-Isopropyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate

  • Molecular FormulaC14H19NO5S
  • Average mass313.369 Da
  • Monoisotopic mass313.098389 Da
  • ChemSpider ID169269
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

[(5R)-3-Isopropyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
[(5R)-3-Isopropyl-2-oxo-1,3-oxazolidin-5-yl]methyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
2-Oxazolidinone, 3-(1-methylethyl)-5-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-, (5R)- [ACD/Index Name]
4-Méthylbenzènesulfonate de [(5R)-3-isopropyl-2-oxo-1,3-oxazolidin-5-yl]méthyle [French] [ACD/IUPAC Name]
115744-13-3 [RN]
3-isopropyl-5-(4-toluenesulfonyloxymethyl)oxazolidin-2-one
Itsomo

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 518.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.1±22.6 °C
Index of Refraction: 1.538
Molar Refractivity: 78.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.15
ACD/KOC (pH 5.5): 329.83
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.15
ACD/KOC (pH 7.4): 329.83
Polar Surface Area: 81 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 249.3±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-009  (Modified Grain method)
    Subcooled liquid VP: 4.1E-007 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):  132.2
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.743 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.010E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -10.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7326
   Biowin2 (Non-Linear Model)     :   0.5363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3851  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1575
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2970
 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):  5.47E-005 Pa (4.1E-007 mm Hg)
  Log Koa (Koawin est  ): 12.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0549 
       Octanol/air (Koa) model:  0.409 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.665 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1437 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4539
      Log Koc:  3.657 

 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 = 1.004 (BCF = 10.09)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.355E+008  hours   (1.814E+007 days)
    Half-Life from Model Lake : 4.751E+009  hours   (1.979E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       7.77e-005       7.52         1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.0995          8.1e+003     0          
     Persistence Time: 1.52e+003 hr




                    

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