ChemSpider 2D Image | N-{[(5S)-3-{3-Fluoro-4-[4-(5-nitro-2-furyl)-1,4-diazepan-1-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide | C21H24FN5O6

N-{[(5S)-3-{3-Fluoro-4-[4-(5-nitro-2-furyl)-1,4-diazepan-1-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide

  • Molecular FormulaC21H24FN5O6
  • Average mass461.444 Da
  • Monoisotopic mass461.171051 Da
  • ChemSpider ID8542481

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Acetamide, N-[[(5S)-3-[3-fluoro-4-[hexahydro-4-(5-nitro-2-furanyl)-1H-1,4-diazepin-1-yl]phenyl]-2-oxo-5-oxazolidinyl]methyl]- [ACD/Index Name]
N-{[(5S)-3-{3-Fluor-4-[4-(5-nitro-2-furyl)-1,4-diazepan-1-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamid [German] [ACD/IUPAC Name]
N-{[(5S)-3-{3-Fluoro-4-[4-(5-nitro-2-furyl)-1,4-diazepan-1-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide [ACD/IUPAC Name]
N-{[(5S)-3-{3-Fluoro-4-[4-(5-nitro-2-furyl)-1,4-diazépan-1-yl]phényl}-2-oxo-1,3-oxazolidin-5-yl]méthyl}acétamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 715.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.5±3.0 kJ/mol
Flash Point: 386.3±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 112.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 1.74
ACD/KOC (pH 5.5): 28.08
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.50
ACD/KOC (pH 7.4): 218.43
Polar Surface Area: 124 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 335.6±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-015  (Modified Grain method)
    Subcooled liquid VP: 3.44E-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):  1.284
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.134 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.270E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -15.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7080
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9924  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9101  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6957
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3069
 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):  4.59E-010 Pa (3.44E-012 mm Hg)
  Log Koa (Koawin est  ): 18.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54E+003 
       Octanol/air (Koa) model:  7.38E+005 
   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 = 268.9921 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.630 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.099E+005
      Log Koc:  5.041 

 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 = 1.646 (BCF = 44.29)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  9.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.376E+014  hours   (5.733E+012 days)
    Half-Life from Model Lake : 1.501E+015  hours   (6.255E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       9.89e-006       0.954        1000       
   Water     6.54            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  0.209           3.89e+004    0          
     Persistence Time: 6.63e+003 hr

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