ChemSpider 2D Image | N-{4-[(3,4,5-Triethoxybenzoyl)amino]phenyl}-2-furamide | C24H26N2O6

N-{4-[(3,4,5-Triethoxybenzoyl)amino]phenyl}-2-furamide

  • Molecular FormulaC24H26N2O6
  • Average mass438.473 Da
  • Monoisotopic mass438.179077 Da
  • ChemSpider ID947837

More details:

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

2-Furancarboxamide, N-[4-[(3,4,5-triethoxybenzoyl)amino]phenyl]- [ACD/Index Name]
N-(4-(3,4,5-triethoxybenzamido)phenyl)furan-2-carboxamide
N-{4-[(3,4,5-Triethoxybenzoyl)amino]phenyl}-2-furamid [German] [ACD/IUPAC Name]
N-{4-[(3,4,5-Triethoxybenzoyl)amino]phenyl}-2-furamide [ACD/IUPAC Name]
N-{4-[(3,4,5-Triéthoxybenzoyl)amino]phényl}-2-furamide [French] [ACD/IUPAC Name]
292052-86-9 [RN]
Furan-2-carboxylic acid [4-(3,4,5-triethoxy-benzoylamino)-phenyl]-amide
N-(4-{[(3,4,5-triethoxyphenyl)carbonyl]amino}phenyl)furan-2-carboxamide
N-[4-[(3,4,5-triethoxybenzoyl)amino]phenyl]furan-2-carboxamide

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

BAS 01036037 [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: 489.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 249.8±28.7 °C
    Index of Refraction: 1.609
    Molar Refractivity: 121.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 143.74
    ACD/KOC (pH 5.5): 1218.99
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 143.74
    ACD/KOC (pH 7.4): 1219.02
    Polar Surface Area: 99 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 351.5±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-015  (Modified Grain method)
    Subcooled liquid VP: 2.47E-012 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):  1.76
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.049E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -14.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3548
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9474  (months      )
   Biowin4 (Primary Survey Model) :   3.8573  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4700
   Biowin6 (MITI Non-Linear Model):   0.1229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7852
 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):  3.29E-010 Pa (2.47E-012 mm Hg)
  Log Koa (Koawin est  ): 17.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E+003 
       Octanol/air (Koa) model:  9.16E+004 
   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 = 148.4039 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.865 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    :  2.68E+004
      Log Koc:  4.428 

 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 = 2.005 (BCF = 101.2)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.783E+012  hours   (2.41E+011 days)
    Half-Life from Model Lake : 6.309E+013  hours   (2.629E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.000749        1.73         1000       
   Water     9.26            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.817           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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