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

N-{3-[(3-Isopropoxybenzoyl)amino]-4-methoxyphenyl}-2-furamide

  • Molecular FormulaC22H22N2O5
  • Average mass394.421 Da
  • Monoisotopic mass394.152863 Da
  • ChemSpider ID568450

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

2-Furancarboxamide, N-[4-methoxy-3-[[3-(1-methylethoxy)benzoyl]amino]phenyl]- [ACD/Index Name]
N-(4-methoxy-3-{[3-(propan-2-yloxy)benzoyl]amino}phenyl)furan-2-carboxamide
N-{3-[(3-Isopropoxybenzoyl)amino]-4-methoxyphenyl}-2-furamid [German] [ACD/IUPAC Name]
N-{3-[(3-Isopropoxybenzoyl)amino]-4-methoxyphenyl}-2-furamide [ACD/IUPAC Name]
N-{3-[(3-Isopropoxybenzoyl)amino]-4-méthoxyphényl}-2-furamide [French] [ACD/IUPAC Name]
2-furyl-N-(4-methoxy-3-{[3-(methylethoxy)phenyl]carbonylamino}phenyl)carboxamide
797776-96-6 [RN]
AC1LCPHM
AGN-PC-0JUF9G
CHEMBL1330302
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 08207742 [DBID]
MLS000074388 [DBID]
SMR000014850 [DBID]
ZINC00812061 [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: 437.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.1±28.7 °C
    Index of Refraction: 1.626
    Molar Refractivity: 110.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 234.66
    ACD/KOC (pH 5.5): 1731.24
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 234.66
    ACD/KOC (pH 7.4): 1731.24
    Polar Surface Area: 90 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 311.4±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-014  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  8.469
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.486E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -12.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2439
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1029  (months      )
   Biowin4 (Primary Survey Model) :   3.8438  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2152
   Biowin6 (MITI Non-Linear Model):   0.0361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3025
 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):  4.27E-009 Pa (3.2E-011 mm Hg)
  Log Koa (Koawin est  ): 15.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  703 
       Octanol/air (Koa) model:  2.44E+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 = 127.3759 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.008 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    :  3812
      Log Koc:  3.581 

 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 = 1.638 (BCF = 43.42)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.307E+011  hours   (1.794E+010 days)
    Half-Life from Model Lake : 4.698E+012  hours   (1.958E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.000689        2.02         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.292           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


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