ChemSpider 2D Image | N-[2-Methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-furamide | C18H13N3O3

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

  • Molecular FormulaC18H13N3O3
  • Average mass319.314 Da
  • Monoisotopic mass319.095703 Da
  • ChemSpider ID648928

More details:

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

2-Furancarboxamide, N-(2-methyl-5-oxazolo[4,5-b]pyridin-2-ylphenyl)- [ACD/Index Name]
N-[2-Methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-furamid [German] [ACD/IUPAC Name]
N-[2-Methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-furamide [ACD/IUPAC Name]
N-[2-Méthyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phényl]-2-furamide [French] [ACD/IUPAC Name]
2-furyl-N-(2-methyl-5-(1,3-oxazolo[4,5-b]pyridin-2-yl)phenyl)carboxamide
303131-49-9 [RN]
AC1LEUV3
AC1Q2LU1
AGN-PC-0JVRI6
Furan-2-carboxylic acid (2-methyl-5-oxazolo[4,5-b]pyridin-2-yl-phenyl)-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00694151 [DBID]
BIM-0035066.P001 [DBID]
CBMicro_035153 [DBID]
MLS000061823 [DBID]
SMR000070301 [DBID]
ZINC00181517 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 394.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 192.5±27.9 °C
    Index of Refraction: 1.677
    Molar Refractivity: 88.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 80.66
    ACD/KOC (pH 5.5): 806.14
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 80.66
    ACD/KOC (pH 7.4): 806.14
    Polar Surface Area: 81 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 236.0±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-011  (Modified Grain method)
    Subcooled liquid VP: 4.8E-009 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):  109.1
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  197.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.275E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -15.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8603
   Biowin2 (Non-Linear Model)     :   0.8510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3645  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0042
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9624
 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):  6.4E-007 Pa (4.8E-009 mm Hg)
  Log Koa (Koawin est  ): 17.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69 
       Octanol/air (Koa) model:  6.5E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.1329 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.402E+004
      Log Koc:  4.869 

 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 = 1.047 (BCF = 11.14)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.083E+013  hours   (2.534E+012 days)
    Half-Life from Model Lake : 6.636E+014  hours   (2.765E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       4.19e-008       3.24         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


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