ChemSpider 2D Image | N-(3-{[(3,4-Dimethylphenoxy)acetyl]amino}-4-methoxyphenyl)-2-furamide | C22H22N2O5

N-(3-{[(3,4-Dimethylphenoxy)acetyl]amino}-4-methoxyphenyl)-2-furamide

  • Molecular FormulaC22H22N2O5
  • Average mass394.421 Da
  • Monoisotopic mass394.152863 Da
  • ChemSpider ID930910

More details:

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

2-Furancarboxamide, N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-methoxyphenyl]- [ACD/Index Name]
N-(3-{[(3,4-Dimethylphenoxy)acetyl]amino}-4-methoxyphenyl)-2-furamid [German] [ACD/IUPAC Name]
N-(3-{[(3,4-Dimethylphenoxy)acetyl]amino}-4-methoxyphenyl)-2-furamide [ACD/IUPAC Name]
N-(3-{[(3,4-dimethylphenoxy)acetyl]amino}-4-methoxyphenyl)furan-2-carboxamide
N-(3-{[2-(3,4-Diméthylphénoxy)acétyl]amino}-4-méthoxyphényl)-2-furamide [French] [ACD/IUPAC Name]
797777-56-1 [RN]
AC1LLX18
AGN-PC-0K0EJP
AKOS000459062
CHEMBL1437272
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 08207815 [DBID]
NCGC00102039-01 [DBID]
ZINC00812099 [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: 532.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 275.9±30.1 °C
    Index of Refraction: 1.630
    Molar Refractivity: 110.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 376.12
    ACD/KOC (pH 5.5): 2426.68
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 376.14
    ACD/KOC (pH 7.4): 2426.81
    Polar Surface Area: 90 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 309.1±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-014  (Modified Grain method)
    Subcooled liquid VP: 2.1E-011 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):  5.35
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10502 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.249E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -12.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3532
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9532  (months      )
   Biowin4 (Primary Survey Model) :   3.7067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3891
   Biowin6 (MITI Non-Linear Model):   0.0912
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5996
 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):  2.8E-009 Pa (2.1E-011 mm Hg)
  Log Koa (Koawin est  ): 15.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+003 
       Octanol/air (Koa) model:  2.29E+003 
   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 = 179.5061 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  9332
      Log Koc:  3.970 

 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 = 1.818 (BCF = 65.69)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.383E+011  hours   (9.928E+009 days)
    Half-Life from Model Lake : 2.599E+012  hours   (1.083E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.00181         1.43         1000       
   Water     9.95            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.48            1.3e+004     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


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