ChemSpider 2D Image | (R)-Linezolid | C16H20FN3O4

(R)-Linezolid

  • Molecular FormulaC16H20FN3O4
  • Average mass337.346 Da
  • Monoisotopic mass337.143799 Da
  • ChemSpider ID65942

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-Linezolid
872992-20-6 [RN]
Acetamide, N-[[(5R)-3-[3-fluoro-4-(4-morpholinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]- [ACD/Index Name]
N-({(5R)-3-[3-Fluor-4-(4-morpholinyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamid [German] [ACD/IUPAC Name]
N-({(5R)-3-[3-Fluoro-4-(4-morpholinyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide [ACD/IUPAC Name]
N-({(5R)-3-[3-Fluoro-4-(4-morpholinyl)phényl]-2-oxo-1,3-oxazolidin-5-yl}méthyl)acétamide [French] [ACD/IUPAC Name]
N-({(5R)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide
(R)-?Linezolid
(R)-Linezolid-d3
(R)-N-((3-(3-fluoro-4-morpholinophenyl)-2-oxooxazolidin-5-yl)methyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PNU 100766 [DBID]
U 100766 [DBID]
ZINC00001622 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 585.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 307.9±30.1 °C
    Index of Refraction: 1.554
    Molar Refractivity: 83.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.30
    ACD/LogD (pH 5.5): 0.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 23.55
    ACD/LogD (pH 7.4): 0.82
    ACD/BCF (pH 7.4): 2.46
    ACD/KOC (pH 7.4): 65.89
    Polar Surface Area: 71 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 259.0±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-011  (Modified Grain method)
    Subcooled liquid VP: 8.79E-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):  613.5
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.007E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -12.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4860
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6823  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0888
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9644
 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):  1.17E-006 Pa (8.79E-009 mm Hg)
  Log Koa (Koawin est  ): 13.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56 
       Octanol/air (Koa) model:  6.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.5393 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  243.3
      Log Koc:  2.386 

 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 = 0.274 (BCF = 1.88)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.11E+010  hours   (2.546E+009 days)
    Half-Life from Model Lake : 6.665E+011  hours   (2.777E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.93e-005       2.04         1000       
   Water     42.8            4.32e+003    1000       
   Soil      57.1            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 1.84e+003 hr

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