ChemSpider 2D Image | N-[4-(Difluoromethoxy)phenyl]-6-methyl-4-oxo-4H-chromene-2-carboxamide | C18H13F2NO4

N-[4-(Difluoromethoxy)phenyl]-6-methyl-4-oxo-4H-chromene-2-carboxamide

  • Molecular FormulaC18H13F2NO4
  • Average mass345.297 Da
  • Monoisotopic mass345.081268 Da
  • ChemSpider ID12236922

More details:

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

4H-1-Benzopyran-2-carboxamide, N-[4-(difluoromethoxy)phenyl]-6-methyl-4-oxo- [ACD/Index Name]
N-[4-(Difluormethoxy)phenyl]-6-methyl-4-oxo-4H-chromen-2-carboxamid [German] [ACD/IUPAC Name]
N-[4-(Difluoromethoxy)phenyl]-6-methyl-4-oxo-4H-chromene-2-carboxamide [ACD/IUPAC Name]
N-[4-(Difluorométhoxy)phényl]-6-méthyl-4-oxo-4H-chromène-2-carboxamide [French] [ACD/IUPAC Name]
6-Methyl-4-oxo-4H-chromene-2-carboxylic acid (4-difluoromethoxy-phenyl)-amide
880783-85-7 [RN]
N-[4-(difluoromethoxy)phenyl](6-methyl-4-oxochromen-2-yl)carboxamide
N-[4-(difluoromethoxy)phenyl]-6-methyl-4-oxochromene-2-carboxamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 521.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 269.2±30.1 °C
    Index of Refraction: 1.613
    Molar Refractivity: 85.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 72.05
    ACD/KOC (pH 5.5): 743.52
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 72.05
    ACD/KOC (pH 7.4): 743.52
    Polar Surface Area: 65 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 245.2±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-010  (Modified Grain method)
    Subcooled liquid VP: 3.04E-008 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):  16.32
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3237 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.769E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -11.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1186
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1683  (months      )
   Biowin4 (Primary Survey Model) :   3.6185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4089
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0468
 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):  4.05E-006 Pa (3.04E-008 mm Hg)
  Log Koa (Koawin est  ): 14.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  86.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.8156 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.787 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  689.7
      Log Koc:  2.839 

 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 = 0.811 (BCF = 6.475)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.398E+010  hours   (5.827E+008 days)
    Half-Life from Model Lake : 1.526E+011  hours   (6.356E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       1.64e-005       3.21         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.296           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


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