ChemSpider 2D Image | (5R)-3-{3-Fluoro-4-[6-(1H-imidazol-1-ylacetyl)-3-pyridinyl]phenyl}-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-one | C22H18FN7O3

(5R)-3-{3-Fluoro-4-[6-(1H-imidazol-1-ylacetyl)-3-pyridinyl]phenyl}-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-one

  • Molecular FormulaC22H18FN7O3
  • Average mass447.422 Da
  • Monoisotopic mass447.145508 Da
  • ChemSpider ID9879731

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5R)-3-(3-Fluoro-4-{6-[2-(1H-imidazol-1-yl)acétyl]-3-pyridinyl}phényl)-5-(1H-1,2,3-triazol-1-ylméthyl)-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
(5R)-3-{3-Fluor-4-[6-(1H-imidazol-1-ylacetyl)-3-pyridinyl]phenyl}-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
(5R)-3-{3-Fluoro-4-[6-(1H-imidazol-1-ylacetyl)-3-pyridinyl]phenyl}-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-one [ACD/IUPAC Name]
(5R)-3-{3-fluoro-4-[6-(1H-imidazol-1-ylacetyl)pyridin-3-yl]phenyl}-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
2-Oxazolidinone, 3-[3-fluoro-4-[6-[2-(1H-imidazol-1-yl)acetyl]-3-pyridinyl]phenyl]-5-(1H-1,2,3-triazol-1-ylmethyl)-, (5R)- [ACD/Index Name]
(5R)-3-{3-fluoro-4-[6-(1H-imidazol-1-ylacetyl)pyridin-3-yl]-phenyl}-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CHEMBL230964

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

Density: 1.5±0.1 g/cm3
Boiling Point: 721.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 390.0±35.7 °C
Index of Refraction: 1.721
Molar Refractivity: 118.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 4.67
ACD/KOC (pH 5.5): 77.64
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.10
ACD/KOC (pH 7.4): 218.02
Polar Surface Area: 108 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 62.9±7.0 dyne/cm
Molar Volume: 299.0±7.0 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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-016  (Modified Grain method)
    Subcooled liquid VP: 8.73E-013 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):  22.08
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2934.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.400E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -17.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3437
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5201  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3394
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0069
 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):  1.16E-010 Pa (8.73E-013 mm Hg)
  Log Koa (Koawin est  ): 20.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E+004 
       Octanol/air (Koa) model:  3.27E+007 
   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 =  64.0229 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.061E+005
      Log Koc:  5.026 

 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 = 0.124 (BCF = 1.33)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.673E+016  hours   (1.947E+015 days)
    Half-Life from Model Lake : 5.098E+017  hours   (2.124E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       2.3e-007        4.01         1000       
   Water     19.2            4.32e+003    1000       
   Soil      80.7            8.64e+003    1000       
   Sediment  0.0965          3.89e+004    0          
     Persistence Time: 3.48e+003 hr

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