ChemSpider 2D Image | Ranbezolid | C21H24FN5O6

Ranbezolid

  • Molecular FormulaC21H24FN5O6
  • Average mass461.444 Da
  • Monoisotopic mass461.171051 Da
  • ChemSpider ID435159
  • 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-[4-[(5-nitro-2-furanyl)methyl]-1-piperazinyl]phenyl]-2-oxo-5-oxazolidinyl]methyl]- [ACD/Index Name]
N-{[(5S)-3-(3-Fluor-4-{4-[(5-nitro-2-furyl)methyl]-1-piperazinyl}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)methyl]-1-piperazinyl}phenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide [ACD/IUPAC Name]
N-{[(5S)-3-(3-Fluoro-4-{4-[(5-nitro-2-furyl)méthyl]-1-pipérazinyl}phényl)-2-oxo-1,3-oxazolidin-5-yl]méthyl}acétamide [French] [ACD/IUPAC Name]
N-{[(5S)-3-(3-fluoro-4-{4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl}phenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide
Ranbezolid [Wiki]
(S)-N-((3-(3-fluoro-4-(4-((5-nitrofuran-2-yl)methyl)piperazin-1-yl)phenyl)-2-oxooxazolidin-5-yl)methyl)acetamide

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

RBX-7644 [DBID]
AIDS154034 [DBID]
AIDS-154034 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 690.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 371.4±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 112.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.81
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.75
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.29
ACD/KOC (pH 7.4): 150.63
Polar Surface Area: 124 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 332.0±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-015  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  7.766
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  637.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.058E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -17.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.144
      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)    :  -0.7711
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1943
 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):  4.89E-010 Pa (3.67E-012 mm Hg)
  Log Koa (Koawin est  ): 19.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13E+003 
       Octanol/air (Koa) model:  3.42E+006 
   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 = 180.7201 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.710 Hrs
   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    :  8.091E+004
      Log Koc:  4.908 

 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 = 0.941 (BCF = 8.739)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.307E+015  hours   (2.211E+014 days)
    Half-Life from Model Lake : 5.789E+016  hours   (2.412E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       4.71e-007       1.42         1000       
   Water     19.9            4.32e+003    1000       
   Soil      80              8.64e+003    1000       
   Sediment  0.096           3.89e+004    0          
     Persistence Time: 3.39e+003 hr




                    

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