ChemSpider 2D Image | 5-Bromo-N-(4-{5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}phenyl)-2-furamide | C21H15BrClN3O4

5-Bromo-N-(4-{5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}phenyl)-2-furamide

  • Molecular FormulaC21H15BrClN3O4
  • Average mass488.719 Da
  • Monoisotopic mass486.993439 Da
  • ChemSpider ID4253230

More details:

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

2-Furancarboxamide, 5-bromo-N-[4-[5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]- [ACD/Index Name]
5-Brom-N-(4-{5-[(4-chlor-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}phenyl)-2-furamid [German] [ACD/IUPAC Name]
5-Bromo-N-(4-{5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}phenyl)-2-furamide [ACD/IUPAC Name]
5-Bromo-N-(4-{5-[(4-chloro-3-méthylphénoxy)méthyl]-1,2,4-oxadiazol-3-yl}phényl)-2-furamide [French] [ACD/IUPAC Name]
(5-bromo(2-furyl))-N-(4-{5-[(4-chloro-3-methylphenoxy)methyl](1,2,4-oxadiazol-3-yl)}phenyl)carboxamide
5-Bromo-furan-2-carboxylic acid {4-[5-(4-chloro-3-methyl-phenoxymethyl)-[1,2,4]oxadiazol-3-yl]-phenyl}-amide
5-bromo-N-(4-{5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}phenyl)furan-2-carboxamide
5-bromo-N-[4-[5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide
MFCD03885126

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.650
    Molar Refractivity: 114.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.78
    ACD/LogD (pH 5.5): 5.54
    ACD/BCF (pH 5.5): 9487.37
    ACD/KOC (pH 5.5): 24458.57
    ACD/LogD (pH 7.4): 5.54
    ACD/BCF (pH 7.4): 9486.37
    ACD/KOC (pH 7.4): 24455.97
    Polar Surface Area: 90 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 314.7±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-014  (Modified Grain method)
    Subcooled liquid VP: 2.8E-011 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):  0.03152
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040594 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.267E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -13.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6188
   Biowin2 (Non-Linear Model)     :   0.1083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5894  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0378  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1873
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1940
 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):  3.73E-009 Pa (2.8E-011 mm Hg)
  Log Koa (Koawin est  ): 18.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  804 
       Octanol/air (Koa) model:  1.47E+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 =  58.3355 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.200 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    :  5.427E+004
      Log Koc:  4.735 

 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 = 3.293 (BCF = 1963)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.042E+012  hours   (8.506E+010 days)
    Half-Life from Model Lake : 2.227E+013  hours   (9.28E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       5.07e-005       4.4          1000       
   Water     2.56            4.32e+003    1000       
   Soil      78.6            8.64e+003    1000       
   Sediment  18.8            3.89e+004    0          
     Persistence Time: 1e+004 hr

    Click to predict properties on the Chemicalize site


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