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

N-[4-(4-Morpholinylmethyl)phenyl]-1-benzofuran-2-carboxamide

  • Molecular FormulaC20H20N2O3
  • Average mass336.384 Da
  • Monoisotopic mass336.147400 Da
  • ChemSpider ID780277

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

2-Benzofurancarboxamide, N-[4-(4-morpholinylmethyl)phenyl]- [ACD/Index Name]
N-[4-(4-Morpholinylmethyl)phenyl]-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-[4-(4-Morpholinylmethyl)phenyl]-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-[4-(4-Morpholinylméthyl)phényl]-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
N-[4-(morpholin-4-ylmethyl)phenyl]-1-benzofuran-2-carboxamide
N-{4-[(MORPHOLIN-4-YL)METHYL]PHENYL}-1-BENZOFURAN-2-CARBOXAMIDE
638153-24-9 [RN]
AC1LHSPD
AGN-PC-0JXOSX
benzo[d]furan-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-970/41680509 [DBID]
BAS 06857830 [DBID]
MLS000062478 [DBID]
SMR000073241 [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: 423.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.6±27.3 °C
    Index of Refraction: 1.665
    Molar Refractivity: 97.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 4.17
    ACD/KOC (pH 5.5): 45.36
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 51.03
    ACD/KOC (pH 7.4): 555.58
    Polar Surface Area: 55 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 262.6±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.85  (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):  71.55
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  190.16 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.087E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -13.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2449
   Biowin2 (Non-Linear Model)     :   0.0088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1381  (months      )
   Biowin4 (Primary Survey Model) :   3.2701  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1482
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4102
 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  ): 16.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35 
       Octanol/air (Koa) model:  3.08E+003 
   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 = 198.6348 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.646 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    :  3442
      Log Koc:  3.537 

 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 = 1.121 (BCF = 13.2)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.408E+012  hours   (1.003E+011 days)
    Half-Life from Model Lake : 2.627E+013  hours   (1.094E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       5.31e-007       1.29         1000       
   Water     16.5            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

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