ChemSpider 2D Image | 2-(5-Hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide | C20H16F3NO4

2-(5-Hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide

  • Molecular FormulaC20H16F3NO4
  • Average mass391.341 Da
  • Monoisotopic mass391.103149 Da
  • ChemSpider ID4858191

More details:

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

2-(5-Hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-[4-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(5-Hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-(5-Hydroxy-4,7-diméthyl-2-oxo-2H-chromén-3-yl)-N-[4-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetamide, 5-hydroxy-4,7-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-(5-Hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-(4-trifluoromethyl-phenyl)-acetamide
2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
902323-19-7 [RN]

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

ZINC06660832 [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: 592.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 311.9±30.1 °C
    Index of Refraction: 1.592
    Molar Refractivity: 94.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.75
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1772.88
    ACD/KOC (pH 5.5): 7340.28
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 976.96
    ACD/KOC (pH 7.4): 4044.91
    Polar Surface Area: 76 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 279.8±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-013  (Modified Grain method)
    Subcooled liquid VP: 7.17E-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):  6.094
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6199 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.780E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -13.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5956
   Biowin2 (Non-Linear Model)     :   0.5096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8889  (months      )
   Biowin4 (Primary Survey Model) :   3.4143  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2752
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4772
 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):  9.56E-009 Pa (7.17E-011 mm Hg)
  Log Koa (Koawin est  ): 17.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  314 
       Octanol/air (Koa) model:  3.33E+004 
   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 = 126.4689 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.015 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.669E+004
      Log Koc:  4.669 

 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 = 2.307 (BCF = 202.6)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   8.1E+011  hours   (3.375E+010 days)
    Half-Life from Model Lake : 8.836E+012  hours   (3.682E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.000131        0.269        1000       
   Water     8.7             1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.04            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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