ChemSpider 2D Image | N-[4-(3,4-Dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-oxo-2H-chromene-3-carboxamide | C20H15N3O6

N-[4-(3,4-Dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-oxo-2H-chromene-3-carboxamide

  • Molecular FormulaC20H15N3O6
  • Average mass393.350 Da
  • Monoisotopic mass393.096100 Da
  • ChemSpider ID6005816

More details:

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

2H-1-Benzopyran-3-carboxamide, N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-oxo- [ACD/Index Name]
N-[4-(3,4-Dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-oxo-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
N-[4-(3,4-Dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-oxo-2H-chromene-3-carboxamide [ACD/IUPAC Name]
N-[4-(3,4-Diméthoxyphényl)-1,2,5-oxadiazol-3-yl]-2-oxo-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
879578-10-6 [RN]
N-[4-(3,4-dimethoxyphenyl)(1,2,5-oxadiazol-3-yl)](2-oxochromen-3-yl)carboxamide
N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-oxochromene-3-carboxamide

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

ZINC05451903 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.643
    Molar Refractivity: 99.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 69.79
    ACD/KOC (pH 5.5): 726.71
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.32
    ACD/KOC (pH 7.4): 711.40
    Polar Surface Area: 113 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 65.2±3.0 dyne/cm
    Molar Volume: 276.2±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-014  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  37.83
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.245 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.269E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -15.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2084
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2997  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8688  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4673
   Biowin6 (MITI Non-Linear Model):   0.1252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1046
 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):  2.12E-009 Pa (1.59E-011 mm Hg)
  Log Koa (Koawin est  ): 18.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+003 
       Octanol/air (Koa) model:  3.3E+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 =  50.5097 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.541 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  939.2
      Log Koc:  2.973 

 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 = 1.058 (BCF = 11.42)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.356E+014  hours   (1.398E+013 days)
    Half-Life from Model Lake : 3.661E+015  hours   (1.525E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       3.21e-006       3.66         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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