5-Bromo-N-(4-{5-[(E)-2-phenylvinyl]-1,2,4-oxadiazol-3-yl}phenyl)-2-furamide

Molecular FormulaC₂₁H₁₄BrN₃O₃
Average mass436.258 Da
Monoisotopic mass435.021851 Da
ChemSpider ID12552818

- Double-bond stereo

More details:

Names and Synonyms

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

2-Furancarboxamide, 5-bromo-N-[4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]- [ACD/Index Name]

5-Brom-N-(4-{5-[(E)-2-phenylvinyl]-1,2,4-oxadiazol-3-yl}phenyl)-2-furamid [German] [ACD/IUPAC Name]

5-Bromo-N-(4-{5-[(E)-2-phenylvinyl]-1,2,4-oxadiazol-3-yl}phenyl)-2-furamide [ACD/IUPAC Name]

5-Bromo-N-(4-{5-[(E)-2-phénylvinyl]-1,2,4-oxadiazol-3-yl}phényl)-2-furamide [French] [ACD/IUPAC Name]

5-Bromo-furan-2-carboxylic acid [4-(5-styryl-[1,2,4]oxadiazol-3-yl)-phenyl]-amide

5-bromo-N-(4-{5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl}phenyl)furan-2-carboxamide

5-bromo-N-[4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide

MFCD03885128

N-{4-[5-((1E)-2-phenylvinyl)(1,2,4-oxadiazol-3-yl)]phenyl}(5-bromo(2-furyl))carboxamide

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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:	1.709
Molar Refractivity:	111.3±0.3 cm³
#H bond acceptors:	6
#H bond donors:	1
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	1

ACD/LogP:	6.43
ACD/LogD (pH 5.5):	4.87
ACD/BCF (pH 5.5):	2951.36
ACD/KOC (pH 5.5):	10603.19
ACD/LogD (pH 7.4):	4.87
ACD/BCF (pH 7.4):	2951.15
ACD/KOC (pH 7.4):	10602.43
Polar Surface Area:	81 Å²
Polarizability:	44.1±0.5 10^-24cm³
Surface Tension:	62.6±3.0 dyne/cm
Molar Volume:	285.0±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-013  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  0.164
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.596E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -12.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7678
   Biowin2 (Non-Linear Model)     :   0.4076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0669  (months      )
   Biowin4 (Primary Survey Model) :   3.2751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1896
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7104
 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):  1.91E-008 Pa (1.43E-010 mm Hg)
  Log Koa (Koawin est  ): 17.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  157 
       Octanol/air (Koa) model:  8.85E+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 =  94.3445 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 101.9445 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.360 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.259 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  8.909E+004
      Log Koc:  4.950 

 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 = 2.947 (BCF = 885.2)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.279E+011  hours   (1.366E+010 days)
    Half-Life from Model Lake : 3.577E+012  hours   (1.49E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.000167        1.21         1000       
   Water     7.08            1.44e+003    1000       
   Soil      80.8            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 3.23e+003 hr

Click to predict properties on the Chemicalize site

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5-Bromo-N-(4-{5-[(E)-2-phenylvinyl]-1,2,4-oxadiazol-3-yl}phenyl)-2-furamide

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