ChemSpider 2D Image | N-({(5S)-2-Oxo-3-[4-(4-pyridinyl)phenyl]-1,3-oxazolidin-5-yl}methyl)acetamide | C17H17N3O3

N-({(5S)-2-Oxo-3-[4-(4-pyridinyl)phenyl]-1,3-oxazolidin-5-yl}methyl)acetamide

  • Molecular FormulaC17H17N3O3
  • Average mass311.335 Da
  • Monoisotopic mass311.126984 Da
  • ChemSpider ID115823
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Acetamide, N-[[(5S)-2-oxo-3-[4-(4-pyridinyl)phenyl]-5-oxazolidinyl]methyl]- [ACD/Index Name]
N-({(5S)-2-Oxo-3-[4-(4-pyridinyl)phenyl]-1,3-oxazolidin-5-yl}methyl)acetamid [German] [ACD/IUPAC Name]
N-({(5S)-2-Oxo-3-[4-(4-pyridinyl)phenyl]-1,3-oxazolidin-5-yl}methyl)acetamide [ACD/IUPAC Name]
N-({(5S)-2-Oxo-3-[4-(4-pyridinyl)phényl]-1,3-oxazolidin-5-yl}méthyl)acétamide [French] [ACD/IUPAC Name]
(S)-N-((2-oxo-3-(4-(pyridin-4-yl)phenyl)oxazolidin-5-yl)methyl)acetamide
128311-86-4 [RN]
Acetamide, N-((2-oxo-3-(4-(4-pyridinyl)phenyl)-5-oxazolidinyl)methyl)-, (S)-
Acetamide, N-[[2-oxo-3-[4-(4-pyridinyl)phenyl]-5-oxazolidinyl]methyl]-, (S)-
Acetamide,N-[[(5S)-2-oxo-3-[4-(4-pyridinyl)phenyl]-5-oxazolidinyl]methyl]-
E3709
More...

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

AIDS007782 [DBID]
AIDS-007782 [DBID]
E 3709 [DBID]
E-3709 [DBID]
XA 043 [DBID]
XA-043 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 558.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.5±25.4 °C
Index of Refraction: 1.585
Molar Refractivity: 83.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 3.36
ACD/KOC (pH 5.5): 60.23
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.06
ACD/KOC (pH 7.4): 180.29
Polar Surface Area: 72 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 250.0±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):  542.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-011  (Modified Grain method)
    Subcooled liquid VP: 2.26E-009 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):  277.6
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5378.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.948E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -12.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7344
   Biowin2 (Non-Linear Model)     :   0.6571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1961  (months      )
   Biowin4 (Primary Survey Model) :   3.7789  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0167
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0117
 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):  3.01E-007 Pa (2.26E-009 mm Hg)
  Log Koa (Koawin est  ): 14.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96 
       Octanol/air (Koa) model:  30.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3560 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4791
      Log Koc:  3.680 

 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 = 0.724 (BCF = 5.296)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.432E+010  hours   (3.097E+009 days)
    Half-Life from Model Lake : 8.108E+011  hours   (3.378E+010 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       6.54e-005       7.47         1000       
   Water     26.5            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.76e+003 hr




                    

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