ChemSpider 2D Image | Posizolid | C21H21F2N3O7

Posizolid

  • Molecular FormulaC21H21F2N3O7
  • Average mass465.404 Da
  • Monoisotopic mass465.134766 Da
  • ChemSpider ID184741
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(5R)-3-(4-(1-((2S)-2,3-Dihydroxypropanoyl)-1,2,3,6-tetrahydro-4-pyridyl)-3,5-difluorophenyl)-5-(1,2-oxazol-3-yloxymethyl)-1,3-oxazolan-2-one
(5R)-3-(4-(1-((2S)-2,3-Dihydroxypropanoyl)-1,2,3,6-tetrahydro-4-pyridyl)-3,5-difluorophenyl)-5-(1,2-oxazol-3-yloxymethyl)-1,3-oxazolidin-2-one
(5R)-3-(4-{1-[(2S)-2,3-Dihydroxypropanoyl]-1,2,3,6-tetrahydro-4-pyridinyl}-3,5-difluorophenyl)-5-[(1,2-oxazol-3-yloxy)methyl]-1,3-oxazolidin-2-one [ACD/IUPAC Name]
(5R)-3-(4-{1-[(2S)-2,3-Dihydroxypropanoyl]-1,2,3,6-tétrahydro-4-pyridinyl}-3,5-difluorophényl)-5-[(1,2-oxazol-3-yloxy)méthyl]-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
(5R)-3-(4-{1-[(2S)-2,3-Dihydroxypropanoyl]-1,2,3,6-tetrahydro-4-pyridinyl}-3,5-difluorphenyl)-5-[(1,2-oxazol-3-yloxy)methyl]-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
(5R)-3-(4-{1-[(2S)-2,3-Dihydroxypropanoyl]-1,2,3,6-tetrahydro-4-pyridyl}-3,5-difluorophenyl)-5-(1,2-oxazol-3-yloxymethyl)-1,3-oxazolan-2-one
(5R)-3-(4-{1-[(2S)-2,3-Dihydroxypropanoyl]-1,2,3,6-tetrahydropyridin-4-yl}-3,5-difluorophenyl)-5-[(1,2-oxazol-3-yloxy)methyl]-1,3-oxazolidin-2-one
252260-02-9 [RN]
2-Oxazolidinone, 3-[4-[1-[(2S)-2,3-dihydroxy-1-oxopropyl]-1,2,3,6-tetrahydro-4-pyridinyl]-3,5-difluorophenyl]-5-[(3-isoxazolyloxy)methyl]-, (5R)- [ACD/Index Name]
82V2M8K24R
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 724.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.1±3.0 kJ/mol
Flash Point: 392.0±32.9 °C
Index of Refraction: 1.596
Molar Refractivity: 106.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.44
ACD/KOC (pH 5.5): 65.90
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.44
ACD/KOC (pH 7.4): 65.90
Polar Surface Area: 126 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 312.1±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-018  (Modified Grain method)
    Subcooled liquid VP: 4.18E-015 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):  6.526
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.394E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -14.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3549
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5177  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.9383  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1415
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2980
 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):  5.57E-013 Pa (4.18E-015 mm Hg)
  Log Koa (Koawin est  ): 17.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E+006 
       Octanol/air (Koa) model:  3.38E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.0963 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.407 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  247.1
      Log Koc:  2.393 

 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 = 0.689 (BCF = 4.882)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.593E+013  hours   (6.637E+011 days)
    Half-Life from Model Lake : 1.738E+014  hours   (7.24E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.00362         0.234        1000       
   Water     13.6            4.32e+003    1000       
   Soil      86.2            8.64e+003    1000       
   Sediment  0.168           3.89e+004    0          
     Persistence Time: 2.98e+003 hr




                    

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