ChemSpider 2D Image | Methyl 4-{4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl}-1-piperazinecarboxylate | C18H23FN4O5

Methyl 4-{4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl}-1-piperazinecarboxylate

  • Molecular FormulaC18H23FN4O5
  • Average mass394.397 Da
  • Monoisotopic mass394.165253 Da
  • ChemSpider ID8084277

More details:

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

1-Piperazinecarboxylic acid, 4-[4-[5-[(acetylamino)methyl]-2-oxo-3-oxazolidinyl]-2-fluorophenyl]-, methyl ester [ACD/Index Name]
4-{4-[5-(Acétamidométhyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophényl}-1-pipérazinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-{4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl}-1-piperazinecarboxylate [ACD/IUPAC Name]
Methyl-4-{4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorphenyl}-1-piperazincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 624.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 331.5±31.5 °C
Index of Refraction: 1.560
Molar Refractivity: 95.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.50
ACD/KOC (pH 5.5): 85.33
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.50
ACD/KOC (pH 7.4): 85.36
Polar Surface Area: 91 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 296.7±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-012  (Modified Grain method)
    Subcooled liquid VP: 5.09E-010 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):  153.3
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2804.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.244E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -15.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0862
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5182  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3030
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7867
 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):  6.79E-008 Pa (5.09E-010 mm Hg)
  Log Koa (Koawin est  ): 17.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.2 
       Octanol/air (Koa) model:  5.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.6734 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.385 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    :  2274
      Log Koc:  3.357 

 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 = 0.504 (BCF = 3.19)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.989E+014  hours   (1.245E+013 days)
    Half-Life from Model Lake : 3.261E+015  hours   (1.359E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       7.07e-008       2.77         1000       
   Water     35.8            4.32e+003    1000       
   Soil      64.1            8.64e+003    1000       
   Sediment  0.097           3.89e+004    0          
     Persistence Time: 2.14e+003 hr

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