ChemSpider 2D Image | N-({3-[(4-Fluorophenyl)sulfonyl]-1,3-oxazolidin-2-yl}methyl)-N'-(2-pyridinylmethyl)ethanediamide | C18H19FN4O5S

N-({3-[(4-Fluorophenyl)sulfonyl]-1,3-oxazolidin-2-yl}methyl)-N'-(2-pyridinylmethyl)ethanediamide

  • Molecular FormulaC18H19FN4O5S
  • Average mass422.431 Da
  • Monoisotopic mass422.106018 Da
  • ChemSpider ID18403066

More details:

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

Ethanediamide, N1-[[3-[(4-fluorophenyl)sulfonyl]-2-oxazolidinyl]methyl]-N2-(2-pyridinylmethyl)- [ACD/Index Name]
N-({3-[(4-Fluorophenyl)sulfonyl]-1,3-oxazolidin-2-yl}methyl)-N'-(2-pyridinylmethyl)ethanediamide [ACD/IUPAC Name]
N-({3-[(4-Fluorophényl)sulfonyl]-1,3-oxazolidin-2-yl}méthyl)-N'-(2-pyridinylméthyl)éthanediamide [French] [ACD/IUPAC Name]
N-({3-[(4-Fluorphenyl)sulfonyl]-1,3-oxazolidin-2-yl}methyl)-N'-(2-pyridinylmethyl)ethandiamid [German] [ACD/IUPAC Name]
868981-79-7 [RN]
N-{[3-(4-fluorobenzenesulfonyl)-1,3-oxazolidin-2-yl]methyl}-N'-[(pyridin-2-yl)methyl]ethanediamide
N1-((3-((4-fluorophenyl)sulfonyl)oxazolidin-2-yl)methyl)-N2-(pyridin-2-ylmethyl)oxalamide

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.597
Molar Refractivity: 101.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.35
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 42.07
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.34
ACD/KOC (pH 7.4): 42.98
Polar Surface Area: 126 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 298.7±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) =  -0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-015  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  5713
       log Kow used: -0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.053E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (KowWin est)
  Log Kaw used:  -17.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3452
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5274  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6341  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1946
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8612
 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):  2.33E-010 Pa (1.75E-012 mm Hg)
  Log Koa (Koawin est  ): 17.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+004 
       Octanol/air (Koa) model:  5.43E+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 = 131.5594 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.976 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    :  870.7
      Log Koc:  2.940 

 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: -0.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.361E+016  hours   (1.401E+015 days)
    Half-Life from Model Lake : 3.667E+017  hours   (1.528E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.43e-007       1.95         1000       
   Water     53.7            4.32e+003    1000       
   Soil      46.2            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

Click to predict properties on the Chemicalize site


Advertisement