ChemSpider 2D Image | N-(4-Acetamidophenyl)-6-methoxy-2-oxo-2H-chromene-3-carboxamide | C19H16N2O5

N-(4-Acetamidophenyl)-6-methoxy-2-oxo-2H-chromene-3-carboxamide

  • Molecular FormulaC19H16N2O5
  • Average mass352.341 Da
  • Monoisotopic mass352.105927 Da
  • ChemSpider ID950196

More details:

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

2H-1-Benzopyran-3-carboxamide, N-[4-(acetylamino)phenyl]-6-methoxy-2-oxo- [ACD/Index Name]
N-(4-Acetamidophenyl)-6-methoxy-2-oxo-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)-6-methoxy-2-oxo-2H-chromene-3-carboxamide [ACD/IUPAC Name]
N-(4-Acétamidophényl)-6-méthoxy-2-oxo-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
325802-81-1 [RN]
6-Methoxy-2-oxo-2H-chromene-3-carboxylic acid (4-acetylamino-phenyl)-amide
MFCD01943961
N-(4-acetamidophenyl)-6-methoxy-2-oxochromene-3-carboxamide
N-[4-(acetylamino)phenyl]-6-methoxy-2-oxo-2H-chromene-3-carboxamide
N-{4-[(6-methoxy-2-oxochromen-3-yl)carbonylamino]phenyl}acetamide

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

BAS 01126794 [DBID]
EU-0041390 [DBID]
ZINC00851113 [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: 711.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.0±3.0 kJ/mol
    Flash Point: 383.9±32.9 °C
    Index of Refraction: 1.677
    Molar Refractivity: 94.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.26
    ACD/KOC (pH 5.5): 209.27
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.26
    ACD/KOC (pH 7.4): 209.28
    Polar Surface Area: 94 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 67.8±3.0 dyne/cm
    Molar Volume: 250.8±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-014  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  800.8
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.094E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -14.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3062
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3942  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0563  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5207
   Biowin6 (MITI Non-Linear Model):   0.2320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8505
 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):  1.4E-009 Pa (1.05E-011 mm Hg)
  Log Koa (Koawin est  ): 15.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+003 
       Octanol/air (Koa) model:  1.6E+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 =  48.7418 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.633 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    :  786
      Log Koc:  2.895 

 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 = 0.088 (BCF = 1.226)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.789E+013  hours   (1.162E+012 days)
    Half-Life from Model Lake : 3.043E+014  hours   (1.268E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       8.26e-005       3.76         1000       
   Water     40.4            900          1000       
   Soil      59.5            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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