ChemSpider 2D Image | 5-Bromo-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-furamide | C15H12BrN3O4

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

  • Molecular FormulaC15H12BrN3O4
  • Average mass378.177 Da
  • Monoisotopic mass377.001099 Da
  • ChemSpider ID2258414

More details:

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

2-Furancarboxamide, 5-bromo-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]- [ACD/Index Name]
5-Brom-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-furamid [German] [ACD/IUPAC Name]
5-Bromo-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-furamide [ACD/IUPAC Name]
5-Bromo-N-{[3-(4-méthoxyphényl)-1,2,4-oxadiazol-5-yl]méthyl}-2-furamide [French] [ACD/IUPAC Name]
5-Bromo-furan-2-carboxylic acid [3-(4-methoxy-phenyl)-[1,2,4]oxadiazol-5-ylmethyl]-amide
5-bromo-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]furan-2-carboxamide
5-bromo-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}furan-2-carboxamide
838875-61-9 [RN]

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

BAS 13151716 [DBID]
ZINC04512693 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.594
    Molar Refractivity: 84.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 58.13
    ACD/KOC (pH 5.5): 637.66
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 58.13
    ACD/KOC (pH 7.4): 637.64
    Polar Surface Area: 90 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 248.0±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-010  (Modified Grain method)
    Subcooled liquid VP: 1.27E-008 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):  30.71
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  297.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.750E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -12.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7992
   Biowin2 (Non-Linear Model)     :   0.7110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1151  (months      )
   Biowin4 (Primary Survey Model) :   3.4311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0697
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2133
 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):  1.69E-006 Pa (1.27E-008 mm Hg)
  Log Koa (Koawin est  ): 15.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77 
       Octanol/air (Koa) model:  614 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7624 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4178
      Log Koc:  3.621 

 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 = 1.223 (BCF = 16.73)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.685E+011  hours   (1.535E+010 days)
    Half-Life from Model Lake :  4.02E+012  hours   (1.675E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       1.82e-006       4.86         1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

    Click to predict properties on the Chemicalize site


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