ChemSpider 2D Image | N-(4-Methyl-2-oxo-2H-chromen-7-yl)-2-oxo-2H-chromene-3-carboxamide | C20H13NO5

N-(4-Methyl-2-oxo-2H-chromen-7-yl)-2-oxo-2H-chromene-3-carboxamide

  • Molecular FormulaC20H13NO5
  • Average mass347.321 Da
  • Monoisotopic mass347.079376 Da
  • ChemSpider ID771089

More details:

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

2H-1-Benzopyran-3-carboxamide, N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-2-oxo- [ACD/Index Name]
N-(4-Methyl-2-oxo-2H-chromen-7-yl)-2-oxo-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
N-(4-Methyl-2-oxo-2H-chromen-7-yl)-2-oxo-2H-chromene-3-carboxamide [ACD/IUPAC Name]
N-(4-Méthyl-2-oxo-2H-chromén-7-yl)-2-oxo-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
2-Oxo-2H-chromene-3-carboxylic acid (4-methyl-2-oxo-2H-chromen-7-yl)-amide
428837-23-4 [RN]
AC1LH6Z0
AGN-PC-0JXJ0C
AKOS000549651
Ambcb6524865
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/15587044 [DBID]
BAS 03027272 [DBID]
ZINC00453863 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 655.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 350.2±31.5 °C
    Index of Refraction: 1.693
    Molar Refractivity: 91.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 81.49
    ACD/KOC (pH 5.5): 812.05
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 81.46
    ACD/KOC (pH 7.4): 811.75
    Polar Surface Area: 82 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 67.4±3.0 dyne/cm
    Molar Volume: 239.3±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-014  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  152.3
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.638E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -13.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1407
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6578  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0100  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5632
   Biowin6 (MITI Non-Linear Model):   0.3088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2827
 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):  4.96E-009 Pa (3.72E-011 mm Hg)
  Log Koa (Koawin est  ): 15.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  605 
       Octanol/air (Koa) model:  644 
   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 =  84.4487 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.520 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.750000 E-17 cm3/molecule-sec
      Half-Life =     0.073 Days (at 7E11 mol/cm3)
      Half-Life =      1.746 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    :  1170
      Log Koc:  3.068 

 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 = 0.766 (BCF = 5.828)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.473E+012  hours   (6.136E+010 days)
    Half-Life from Model Lake : 1.606E+013  hours   (6.693E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.000321        1.11         1000       
   Water     24.9            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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