ChemSpider 2D Image | (S)-4-Phenyl-3-propionyloxazolidin-2-one | C12H13NO3

(S)-4-Phenyl-3-propionyloxazolidin-2-one

  • Molecular FormulaC12H13NO3
  • Average mass219.236 Da
  • Monoisotopic mass219.089539 Da
  • ChemSpider ID2036071

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-3-(1-Oxopropyl)-4-phenyl-2-oxazolidinone
(4S)-4-Phenyl-3-propionyl-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
(4S)-4-Phenyl-3-propionyl-1,3-oxazolidin-2-one [ACD/IUPAC Name]
(4S)-4-Phényl-3-propionyl-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
(S)-4-Phenyl-3-propionyloxazolidin-2-one
184363-66-4 [RN]
2-Oxazolidinone, 3-(1-oxopropyl)-4-phenyl-, (4S)- [ACD/Index Name]
(4S)-4-phenyl-3-propanoyl-1,3-oxazolidin-2-one
(R)-4-Phenyl-3-propionyl-2-oxazolidinone
(R)-4-Phenyl-3-propionyloxazolidin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC03851686 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 393.1±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 191.6±24.8 °C
    Index of Refraction: 1.554
    Molar Refractivity: 57.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.63
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 8.22
    ACD/KOC (pH 5.5): 157.20
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 8.22
    ACD/KOC (pH 7.4): 157.20
    Polar Surface Area: 47 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 179.3±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-007  (Modified Grain method)
    Subcooled liquid VP: 8.55E-006 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):  905.6
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  196.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.456E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -6.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7713
   Biowin2 (Non-Linear Model)     :   0.8448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7367  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1608
   Biowin6 (MITI Non-Linear Model):   0.0949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4366
 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):  0.00114 Pa (8.55E-006 mm Hg)
  Log Koa (Koawin est  ): 7.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00263 
       Octanol/air (Koa) model:  2.01E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0868 
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  0.00161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3474 E-12 cm3/molecule-sec
      Half-Life =     0.583 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  598
      Log Koc:  2.777 

 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 = 0.728 (BCF = 5.347)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.109E+004  hours   (1712 days)
    Half-Life from Model Lake : 4.483E+005  hours   (1.868E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.178           14           1000       
   Water     27.8            900          1000       
   Soil      71.9            1.8e+003     1000       
   Sediment  0.0914          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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