ChemSpider 2D Image | 5-Bromo-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-furamide | C18H12BrN3O3

5-Bromo-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-furamide

  • Molecular FormulaC18H12BrN3O3
  • Average mass398.210 Da
  • Monoisotopic mass397.006195 Da
  • ChemSpider ID2142128

More details:

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

2-Furancarboxamide, 5-bromo-N-(2-methyl-5-oxazolo[4,5-b]pyridin-2-ylphenyl)- [ACD/Index Name]
5-Brom-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-furamid [German] [ACD/IUPAC Name]
5-Bromo-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-furamide [ACD/IUPAC Name]
5-Bromo-N-[2-méthyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phényl]-2-furamide [French] [ACD/IUPAC Name]
331866-37-6 [RN]
5-bromo-N-(2-methyl-5-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)-2-furamide
5-bromo-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide

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

AK-778/37026086 [DBID]
BAS 00649984 [DBID]
BIM-0032804.P001 [DBID]
CBMicro_032707 [DBID]
ZINC04030232 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 437.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.2±28.7 °C
    Index of Refraction: 1.692
    Molar Refractivity: 96.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 276.08
    ACD/KOC (pH 5.5): 1944.88
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 276.07
    ACD/KOC (pH 7.4): 1944.82
    Polar Surface Area: 81 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 252.2±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-012  (Modified Grain method)
    Subcooled liquid VP: 7.82E-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):  6.301
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.804 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.002E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -15.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7124
   Biowin2 (Non-Linear Model)     :   0.2582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0541  (months      )
   Biowin4 (Primary Survey Model) :   3.2566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0719
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8670
 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):  1.04E-007 Pa (7.82E-010 mm Hg)
  Log Koa (Koawin est  ): 18.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.8 
       Octanol/air (Koa) model:  1.26E+006 
   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 =  65.4545 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.199E+005
      Log Koc:  5.079 

 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 = 1.732 (BCF = 53.99)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+014  hours   (7.086E+012 days)
    Half-Life from Model Lake : 1.855E+015  hours   (7.73E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       6.25e-008       3.92         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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