ChemSpider 2D Image | N-[3-(3,4-Dimethoxyphenyl)-8-methyl-4-oxo-4H-chromen-2-yl]-2-furamide | C23H19NO6

N-[3-(3,4-Dimethoxyphenyl)-8-methyl-4-oxo-4H-chromen-2-yl]-2-furamide

  • Molecular FormulaC23H19NO6
  • Average mass405.400 Da
  • Monoisotopic mass405.121246 Da
  • ChemSpider ID6005194

More details:

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

2-Furancarboxamide, N-[3-(3,4-dimethoxyphenyl)-8-methyl-4-oxo-4H-1-benzopyran-2-yl]- [ACD/Index Name]
N-[3-(3,4-Dimethoxyphenyl)-8-methyl-4-oxo-4H-chromen-2-yl]-2-furamid [German] [ACD/IUPAC Name]
N-[3-(3,4-Dimethoxyphenyl)-8-methyl-4-oxo-4H-chromen-2-yl]-2-furamide [ACD/IUPAC Name]
N-[3-(3,4-Diméthoxyphényl)-8-méthyl-4-oxo-4H-chromén-2-yl]-2-furamide [French] [ACD/IUPAC Name]
883961-70-4 [RN]
Furan-2-carboxylic acid [3-(3,4-dimethoxy-phenyl)-8-methyl-4-oxo-4H-chromen-2-yl]-amide
N-(3-(3,4-dimethoxyphenyl)-8-methyl-4-oxo-4H-chromen-2-yl)furan-2-carboxamide
N-[3-(3,4-dimethoxyphenyl)-8-methyl-4-oxo-4H-chromen-2-yl]furan-2-carboxamide
N-[3-(3,4-dimethoxyphenyl)-8-methyl-4-oxochromen-2-yl]-2-furylcarboxamide
N-[3-(3,4-dimethoxyphenyl)-8-methyl-4-oxochromen-2-yl]furan-2-carboxamide

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

ZINC05451322 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 608.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 321.9±31.5 °C
    Index of Refraction: 1.641
    Molar Refractivity: 107.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 129.33
    ACD/KOC (pH 5.5): 1130.24
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 129.33
    ACD/KOC (pH 7.4): 1130.24
    Polar Surface Area: 87 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 59.9±5.0 dyne/cm
    Molar Volume: 298.3±5.0 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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-013  (Modified Grain method)
    Subcooled liquid VP: 1.38E-010 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):  4.752
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57514 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.872E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -13.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2219
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9774  (months      )
   Biowin4 (Primary Survey Model) :   3.6089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4523
   Biowin6 (MITI Non-Linear Model):   0.1127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9794
 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):  1.84E-008 Pa (1.38E-010 mm Hg)
  Log Koa (Koawin est  ): 17.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  163 
       Octanol/air (Koa) model:  2.79E+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 = 108.8330 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.179 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   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    :  3.092E+004
      Log Koc:  4.490 

 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 = 0.963 (BCF = 9.174)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.078E+012  hours   (1.282E+011 days)
    Half-Life from Model Lake : 3.358E+013  hours   (1.399E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       2.1e-005        1.24         1000       
   Water     9.78            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.449           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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