ChemSpider 2D Image | N-{4-[5-(3,4-Dimethoxyphenyl)-1H-1,2,3-triazol-1-yl]phenyl}-2-oxo-2H-chromene-3-carboxamide | C26H20N4O5

N-{4-[5-(3,4-Dimethoxyphenyl)-1H-1,2,3-triazol-1-yl]phenyl}-2-oxo-2H-chromene-3-carboxamide

  • Molecular FormulaC26H20N4O5
  • Average mass468.461 Da
  • Monoisotopic mass468.143372 Da
  • ChemSpider ID3638746

More details:

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

2H-1-Benzopyran-3-carboxamide, N-[4-[5-(3,4-dimethoxyphenyl)-1H-1,2,3-triazol-1-yl]phenyl]-2-oxo- [ACD/Index Name]
N-{4-[5-(3,4-Dimethoxyphenyl)-1H-1,2,3-triazol-1-yl]phenyl}-2-oxo-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
N-{4-[5-(3,4-Dimethoxyphenyl)-1H-1,2,3-triazol-1-yl]phenyl}-2-oxo-2H-chromene-3-carboxamide [ACD/IUPAC Name]
N-{4-[5-(3,4-Diméthoxyphényl)-1H-1,2,3-triazol-1-yl]phényl}-2-oxo-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
497071-94-0 [RN]
N-(4-(5-(3,4-dimethoxyphenyl)-1H-1,2,3-triazol-1-yl)phenyl)-2-oxo-2H-chromene-3-carboxamide
N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-2-oxochromene-3-carboxamide

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

EU-0062442 [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: 1.665
    Molar Refractivity: 128.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 91.95
    ACD/KOC (pH 5.5): 885.34
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 91.94
    ACD/KOC (pH 7.4): 885.31
    Polar Surface Area: 105 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 53.0±7.0 dyne/cm
    Molar Volume: 345.3±7.0 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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-017  (Modified Grain method)
    Subcooled liquid VP: 3.06E-014 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):  9.573
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.659E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -20.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1727
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1337  (months      )
   Biowin4 (Primary Survey Model) :   3.7605  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2849
   Biowin6 (MITI Non-Linear Model):   0.0290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5817
 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):  4.08E-012 Pa (3.06E-014 mm Hg)
  Log Koa (Koawin est  ): 22.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E+005 
       Octanol/air (Koa) model:  1.62E+010 
   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 =  77.1582 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.663 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    :  3.273E+005
      Log Koc:  5.515 

 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 = 1.171 (BCF = 14.83)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.27E+019  hours   (5.291E+017 days)
    Half-Life from Model Lake : 1.385E+020  hours   (5.772E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       4.4e-008        2.65         1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

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