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ChemSpider 2D Image | N-({(5S)-3-[3-Fluoro-4-(2-methyl-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide | C18H20FN5O3

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

  • Molecular FormulaC18H20FN5O3
  • Average mass373.382 Da
  • Monoisotopic mass373.155029 Da
  • ChemSpider ID13115452
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Acetamide, N-[[(5S)-3-[4-(2,6-dihydro-2-methylpyrrolo[3,4-c]pyrazol-5(4H)-yl)-3-fluorophenyl]-2-oxo-5-oxazolidinyl]methyl]- [ACD/Index Name]
N-({(5S)-3-[3-Fluor-4-(2-methyl-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamid [German] [ACD/IUPAC Name]
N-({(5S)-3-[3-Fluoro-4-(2-methyl-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide [ACD/IUPAC Name]
N-({(5S)-3-[3-Fluoro-4-(2-méthyl-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl)phényl]-2-oxo-1,3-oxazolidin-5-yl}méthyl)acétamide [French] [ACD/IUPAC Name]
(S)-N-((3-(3-fluoro-4-(2-methylpyrrolo[3,4-c]pyrazol-5(2H,4H,6H)-yl)phenyl)-2-oxooxazolidin-5-yl)methyl)acetamide
RWJ-416457

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

Density: 1.5±0.1 g/cm3
Boiling Point: 647.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 345.4±31.5 °C
Index of Refraction: 1.685
Molar Refractivity: 95.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.77
ACD/KOC (pH 5.5): 136.54
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.82
ACD/KOC (pH 7.4): 137.48
Polar Surface Area: 80 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 55.3±7.0 dyne/cm
Molar Volume: 252.2±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-012  (Modified Grain method)
    Subcooled liquid VP: 4.38E-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):  186
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  691.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.702E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -13.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1558
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6114  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3791
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4168
 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):  5.84E-008 Pa (4.38E-010 mm Hg)
  Log Koa (Koawin est  ): 14.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.4 
       Octanol/air (Koa) model:  225 
   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 = 170.9585 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.751 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    :  2562
      Log Koc:  3.409 

 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 = 0.545 (BCF = 3.504)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.019E+012  hours   (4.247E+010 days)
    Half-Life from Model Lake : 1.112E+013  hours   (4.633E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.27e-005       1.5          1000       
   Water     34.1            4.32e+003    1000       
   Soil      65.8            8.64e+003    1000       
   Sediment  0.0964          3.89e+004    0          
     Persistence Time: 2.23e+003 hr




                    

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