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ChemSpider 2D Image | 3,6-Dimethyl-N-(4-pyridinylmethyl)-1-benzofuran-2-carboxamide | C17H16N2O2

3,6-Dimethyl-N-(4-pyridinylmethyl)-1-benzofuran-2-carboxamide

  • Molecular FormulaC17H16N2O2
  • Average mass280.321 Da
  • Monoisotopic mass280.121185 Da
  • ChemSpider ID2237210

More details:

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

2-Benzofurancarboxamide, 3,6-dimethyl-N-(4-pyridinylmethyl)- [ACD/Index Name]
3,6-Dimethyl-N-(4-pyridinylmethyl)-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
3,6-Dimethyl-N-(4-pyridinylmethyl)-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
3,6-Diméthyl-N-(4-pyridinylméthyl)-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
3,6-dimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
(3,6-dimethylbenzo[d]furan-2-yl)-N-(4-pyridylmethyl)carboxamide
3,6-Dimethyl-benzofuran-2-carboxylic acid (pyridin-4-ylmethyl)-amide
823827-33-4 [RN]

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

ZINC05028165 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 505.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 259.6±30.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 82.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 42.23
    ACD/KOC (pH 5.5): 432.64
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.25
    ACD/KOC (pH 7.4): 750.37
    Polar Surface Area: 55 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 233.2±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-009  (Modified Grain method)
    Subcooled liquid VP: 1.61E-007 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):  694.9
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  363.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.274E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -11.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7790
   Biowin2 (Non-Linear Model)     :   0.7748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1616  (months      )
   Biowin4 (Primary Survey Model) :   3.4929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0560
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5096
 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):  2.15E-005 Pa (1.61E-007 mm Hg)
  Log Koa (Koawin est  ): 14.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  130 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.835 
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.5135 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.955E+004
      Log Koc:  4.695 

 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 = 1.699 (BCF = 50.03)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.61E+010  hours   (6.707E+008 days)
    Half-Life from Model Lake : 1.756E+011  hours   (7.317E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       2.51e-006       3.04         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.341           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

    Click to predict properties on the Chemicalize site


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