ChemSpider 2D Image | 3-Methyl-N-[4-(4-morpholinyl)phenyl]-1-benzofuran-2-carboxamide | C20H20N2O3

3-Methyl-N-[4-(4-morpholinyl)phenyl]-1-benzofuran-2-carboxamide

  • Molecular FormulaC20H20N2O3
  • Average mass336.384 Da
  • Monoisotopic mass336.147400 Da
  • ChemSpider ID562523

More details:

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

2-Benzofurancarboxamide, 3-methyl-N-[4-(4-morpholinyl)phenyl]- [ACD/Index Name]
3-Methyl-N-[4-(4-morpholinyl)phenyl]-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
3-Methyl-N-[4-(4-morpholinyl)phenyl]-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
3-Méthyl-N-[4-(4-morpholinyl)phényl]-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
3-methyl-N-[4-(morpholin-4-yl)phenyl]-1-benzofuran-2-carboxamide
(3-methylbenzo[d]furan-2-yl)-N-(4-morpholin-4-ylphenyl)carboxamide
346455-67-2 [RN]
3-Methyl-benzofuran-2-carboxylic acid (4-morpholin-4-yl-phenyl)-amide
3-methyl-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide
3-methyl-N-(4-morpholinophenyl)benzofuran-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01135030 [DBID]
MLS000035891 [DBID]
SMR000010089 [DBID]
ZINC00267374 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 472.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 239.3±28.7 °C
    Index of Refraction: 1.659
    Molar Refractivity: 97.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 30.72
    ACD/KOC (pH 5.5): 282.85
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.27
    ACD/KOC (pH 7.4): 960.19
    Polar Surface Area: 55 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 264.8±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-011  (Modified Grain method)
    Subcooled liquid VP: 6.72E-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):  10.59
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.086E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -12.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2996
   Biowin2 (Non-Linear Model)     :   0.0155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0633  (months      )
   Biowin4 (Primary Survey Model) :   3.2016  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0593
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6792
 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):  8.96E-007 Pa (6.72E-009 mm Hg)
  Log Koa (Koawin est  ): 15.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35 
       Octanol/air (Koa) model:  918 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.9822 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4280
      Log Koc:  3.631 

 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 = 1.869 (BCF = 73.91)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.509E+010  hours   (3.129E+009 days)
    Half-Life from Model Lake : 8.192E+011  hours   (3.413E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       1.37e-005       1.33         1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.549           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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