ChemSpider 2D Image | N-{[(5S)-3-{3-Fluoro-4-[6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide | C19H18FN7O3

N-{[(5S)-3-{3-Fluoro-4-[6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide

  • Molecular FormulaC19H18FN7O3
  • Average mass411.390 Da
  • Monoisotopic mass411.145508 Da
  • ChemSpider ID8584780
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

380382-38-7 [RN]
Acetamide, N-[[(5S)-3-[3-fluoro-4-[6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-5-oxazolidinyl]methyl]- [ACD/Index Name]
N-{[(5S)-3-{3-Fluor-4-[6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamid [German] [ACD/IUPAC Name]
N-{[(5S)-3-{3-Fluoro-4-[6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide [ACD/IUPAC Name]
N-{[(5S)-3-{3-Fluoro-4-[6-(1-méthyl-1H-tétrazol-5-yl)-3-pyridinyl]phényl}-2-oxo-1,3-oxazolidin-5-yl]méthyl}acétamide [French] [ACD/IUPAC Name]
(s)-N-(3-{3-fluoro-4-[6-(1-methyl-1h-tetrazol-5-yl)-pyridine-3-yl]-phenyl}-2-oxo-oxazolidin-5-ylmethyl)-acetamide
DA-7867
N-[[(5S)-3-[3-fluoro-4-[6-(1-methyl-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanamide
N-[[(5S)-3-[3-fluoro-4-[6-(1-methyl-5-tetrazolyl)-3-pyridyl]phenyl]-2-oxo-5-oxazolidinyl]methyl]acetamide
N-[[(5S)-3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridyl]phenyl]-2-keto-oxazolidin-5-yl]methyl]acetamide
More...

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

491MT9GU8K [DBID]
UNII:491MT9GU8K [DBID]
UNII-491MT9GU8K [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.706
Molar Refractivity: 105.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 5.01
ACD/KOC (pH 5.5): 110.36
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 5.01
ACD/KOC (pH 7.4): 110.36
Polar Surface Area: 115 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 58.6±7.0 dyne/cm
Molar Volume: 271.6±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-015  (Modified Grain method)
    Subcooled liquid VP: 2.37E-012 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):  554.5
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.968E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -15.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1232
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5680  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3130
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1230
 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):  3.16E-010 Pa (2.37E-012 mm Hg)
  Log Koa (Koawin est  ): 16.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E+003 
       Octanol/air (Koa) model:  1.22E+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 =  36.6684 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.500 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    :  2.682E+005
      Log Koc:  5.429 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.932E+014  hours   (1.638E+013 days)
    Half-Life from Model Lake :  4.29E+015  hours   (1.787E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.98e-005       7            1000       
   Water     49.5            4.32e+003    1000       
   Soil      50.4            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.63e+003 hr




                    

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