ChemSpider 2D Image | 3-[(4-Bromo-1H-pyrazol-1-yl)methyl]-N-(2-{[(4-fluorophenoxy)acetyl]amino}ethyl)-1,2,4-oxadiazole-5-carboxamide | C17H16BrFN6O4

3-[(4-Bromo-1H-pyrazol-1-yl)methyl]-N-(2-{[(4-fluorophenoxy)acetyl]amino}ethyl)-1,2,4-oxadiazole-5-carboxamide

  • Molecular FormulaC17H16BrFN6O4
  • Average mass467.249 Da
  • Monoisotopic mass466.040039 Da
  • ChemSpider ID4471093

More details:

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

1,2,4-Oxadiazole-5-carboxamide, 3-[(4-bromo-1H-pyrazol-1-yl)methyl]-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]- [ACD/Index Name]
3-[(4-Brom-1H-pyrazol-1-yl)methyl]-N-(2-{[(4-fluorphenoxy)acetyl]amino}ethyl)-1,2,4-oxadiazol-5-carboxamid [German] [ACD/IUPAC Name]
3-[(4-Bromo-1H-pyrazol-1-yl)methyl]-N-(2-{[(4-fluorophenoxy)acetyl]amino}ethyl)-1,2,4-oxadiazole-5-carboxamide [ACD/IUPAC Name]
3-[(4-Bromo-1H-pyrazol-1-yl)méthyl]-N-(2-{[2-(4-fluorophénoxy)acétyl]amino}éthyl)-1,2,4-oxadiazole-5-carboxamide [French] [ACD/IUPAC Name]
3-(4-Bromo-pyrazol-1-ylmethyl)-[1,2,4]oxadiazole-5-carboxylic acid {2-[2-(4-fluoro-phenoxy)-acetylamino]-ethyl}-amide
N-[2-({3-[(4-bromopyrazolyl)methyl](1,2,4-oxadiazol-5-yl)}carbonylamino)ethyl]-2-(4-fluorophenoxy)acetamide

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

A4123/0175801 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.675
Molar Refractivity: 104.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.57
ACD/KOC (pH 5.5): 118.98
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.57
ACD/KOC (pH 7.4): 118.98
Polar Surface Area: 124 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 59.7±7.0 dyne/cm
Molar Volume: 277.9±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.97E-015  (Modified Grain method)
    Subcooled liquid VP: 5.21E-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):  69.53
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.047E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -16.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1570
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4571  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0966
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6236
 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):  6.95E-010 Pa (5.21E-012 mm Hg)
  Log Koa (Koawin est  ): 18.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.32E+003 
       Octanol/air (Koa) model:  6.47E+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 =  59.5480 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.155 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    :  1698
      Log Koc:  3.230 

 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 = 0.402 (BCF = 2.521)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.062E+015  hours   (2.109E+014 days)
    Half-Life from Model Lake : 5.523E+016  hours   (2.301E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       5.84e-007       4.31         1000       
   Water     39.1            4.32e+003    1000       
   Soil      60.8            8.64e+003    1000       
   Sediment  0.0984          3.89e+004    0          
     Persistence Time: 1.99e+003 hr

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