ChemSpider 2D Image | N-[2-METHOXY-4-(4-PROPOXYBENZAMIDO)PHENYL]-1-BENZOFURAN-2-CARBOXAMIDE | C26H24N2O5

N-[2-METHOXY-4-(4-PROPOXYBENZAMIDO)PHENYL]-1-BENZOFURAN-2-CARBOXAMIDE

  • Molecular FormulaC26H24N2O5
  • Average mass444.479 Da
  • Monoisotopic mass444.168518 Da
  • ChemSpider ID1405691

More details:

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

2-Benzofurancarboxamide, N-[2-methoxy-4-[(4-propoxybenzoyl)amino]phenyl]- [ACD/Index Name]
N-[2-METHOXY-4-(4-PROPOXYBENZAMIDO)PHENYL]-1-BENZOFURAN-2-CARBOXAMIDE
N-{2-Methoxy-4-[(4-propoxybenzoyl)amino]phenyl}-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-{2-Methoxy-4-[(4-propoxybenzoyl)amino]phenyl}-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-{2-Méthoxy-4-[(4-propoxybenzoyl)amino]phényl}-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
445410-16-2 [RN]
AC1LX4SJ
AGN-PC-0K96IP
Benzofuran-2-carboxylic acid [2-methoxy-4-(4-propoxy-benzoylamino)-phenyl]-amide
MolPort-002-587-021
More...

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

AN-465/14964431 [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: 504.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 258.7±30.1 °C
    Index of Refraction: 1.665
    Molar Refractivity: 128.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 997.31
    ACD/KOC (pH 5.5): 4876.08
    ACD/LogD (pH 7.4): 4.25
    ACD/BCF (pH 7.4): 998.01
    ACD/KOC (pH 7.4): 4879.49
    Polar Surface Area: 90 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 345.1±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-016  (Modified Grain method)
    Subcooled liquid VP: 2.78E-013 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):  0.3534
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00057262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.674E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -13.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2201
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9922  (months      )
   Biowin4 (Primary Survey Model) :   3.7715  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2318
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1960
 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):  3.71E-011 Pa (2.78E-013 mm Hg)
  Log Koa (Koawin est  ): 18.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E+004 
       Octanol/air (Koa) model:  4.44E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.5130 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.051E+004
      Log Koc:  4.703 

 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 = 2.600 (BCF = 397.9)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.676E+012  hours   (1.948E+011 days)
    Half-Life from Model Lake : 5.101E+013  hours   (2.125E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.00736         1.88         1000       
   Water     8.74            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  5.27            1.3e+004     0          
     Persistence Time: 2.72e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement