ChemSpider 2D Image | 5-Bromo-N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-furamide | C20H15BrN2O3

5-Bromo-N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-furamide

  • Molecular FormulaC20H15BrN2O3
  • Average mass411.249 Da
  • Monoisotopic mass410.026611 Da
  • ChemSpider ID1117499

More details:

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

2-Furancarboxamide, 5-bromo-N-[4-(5,7-dimethyl-2-benzoxazolyl)phenyl]- [ACD/Index Name]
5-Brom-N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-furamid [German] [ACD/IUPAC Name]
5-Bromo-N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-furamide [ACD/IUPAC Name]
5-Bromo-N-[4-(5,7-diméthyl-1,3-benzoxazol-2-yl)phényl]-2-furamide [French] [ACD/IUPAC Name]
431923-03-4 [RN]
5-Bromo-furan-2-carboxylic acid [4-(5,7-dimethyl-benzooxazol-2-yl)-phenyl]-amide
5-bromo-N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide

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

EU-0011156 [DBID]
ZINC01166312 [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: 449.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 225.9±28.7 °C
    Index of Refraction: 1.674
    Molar Refractivity: 103.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.66
    ACD/LogD (pH 5.5): 5.27
    ACD/BCF (pH 5.5): 5967.20
    ACD/KOC (pH 5.5): 17524.02
    ACD/LogD (pH 7.4): 5.27
    ACD/BCF (pH 7.4): 5998.21
    ACD/KOC (pH 7.4): 17615.09
    Polar Surface Area: 68 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 275.3±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-012  (Modified Grain method)
    Subcooled liquid VP: 5.42E-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):  0.07823
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.070543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.598E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -12.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7609
   Biowin2 (Non-Linear Model)     :   0.3399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9504  (months      )
   Biowin4 (Primary Survey Model) :   3.1693  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0693
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2388
 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):  7.23E-008 Pa (5.42E-010 mm Hg)
  Log Koa (Koawin est  ): 17.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.5 
       Octanol/air (Koa) model:  2.07E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.4699 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.991 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    :  1.942E+005
      Log Koc:  5.288 

 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 = 3.378 (BCF = 2387)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.051E+011  hours   (8.544E+009 days)
    Half-Life from Model Lake : 2.237E+012  hours   (9.321E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       5.37e-005       3.98         1000       
   Water     4.9             1.44e+003    1000       
   Soil      66.8            2.88e+003    1000       
   Sediment  28.3            1.3e+004     0          
     Persistence Time: 3.93e+003 hr

    Click to predict properties on the Chemicalize site


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