ChemSpider 2D Image | 2-(2,4-Dimethylphenoxy)-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]acetamide | C20H16F3NO4

2-(2,4-Dimethylphenoxy)-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]acetamide

  • Molecular FormulaC20H16F3NO4
  • Average mass391.341 Da
  • Monoisotopic mass391.103149 Da
  • ChemSpider ID1029307

More details:

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

2-(2,4-Dimethylphenoxy)-N-[2-oxo-4-(trifluormethyl)-2H-chromen-7-yl]acetamid [German] [ACD/IUPAC Name]
2-(2,4-Dimethylphenoxy)-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]acetamide [ACD/IUPAC Name]
2-(2,4-Diméthylphénoxy)-N-[2-oxo-4-(trifluorométhyl)-2H-chromén-7-yl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2,4-dimethylphenoxy)-N-[2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]- [ACD/Index Name]
2-(2,4-Dimethyl-phenoxy)-N-(2-oxo-4-trifluoromethyl-2H-chromen-7-yl)-acetamide
2-(2,4-dimethylphenoxy)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]acetamide
438463-92-4 [RN]
AC1LOLRU
AGN-PC-0K27ZI
AK-968/14002006
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 537.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.7±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 94.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 788.61
    ACD/KOC (pH 5.5): 4122.63
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 788.55
    ACD/KOC (pH 7.4): 4122.33
    Polar Surface Area: 65 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 282.2±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-011  (Modified Grain method)
    Subcooled liquid VP: 2.73E-009 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):  0.5983
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.090878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.429E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -9.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6664
   Biowin2 (Non-Linear Model)     :   0.8760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6996  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4534
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7456
 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):  3.64E-007 Pa (2.73E-009 mm Hg)
  Log Koa (Koawin est  ): 14.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24 
       Octanol/air (Koa) model:  42.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.0144 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.782 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.161E+004
      Log Koc:  4.065 

 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 = 2.693 (BCF = 492.7)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.156E+008  hours   (1.315E+007 days)
    Half-Life from Model Lake : 3.443E+009  hours   (1.435E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.0026          2.8          1000       
   Water     3.88            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  4.74            3.89e+004    0          
     Persistence Time: 7.89e+003 hr

    Click to predict properties on the Chemicalize site


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