ChemSpider 2D Image | 2,2,2-Trifluoro-N-(4-phenoxyphenyl)acetamide | C14H10F3NO2

2,2,2-Trifluoro-N-(4-phenoxyphenyl)acetamide

  • Molecular FormulaC14H10F3NO2
  • Average mass281.230 Da
  • Monoisotopic mass281.066376 Da
  • ChemSpider ID593492

More details:

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

2,2,2-Trifluor-N-(4-phenoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2,2,2-Trifluoro-N-(4-phenoxyphenyl)acetamide [ACD/IUPAC Name]
2,2,2-Trifluoro-N-(4-phénoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2,2,2-trifluoro-N-(4-phenoxyphenyl)- [ACD/Index Name]
2,2,2-Trifluoro-N-(4-phenoxy-phenyl)-acetamide
327038-14-2 [RN]
AC1LE6X3
AGN-PC-0JUV4O
ARONIS022045
MFCD00416057
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40003887 [DBID]
BIM-0013399.P001 [DBID]
CBMicro_013306 [DBID]
EU-0034298 [DBID]
ZINC00046433 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 365.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.2±3.0 kJ/mol
    Flash Point: 174.7±27.9 °C
    Index of Refraction: 1.557
    Molar Refractivity: 67.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 277.63
    ACD/KOC (pH 5.5): 1952.64
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 274.15
    ACD/KOC (pH 7.4): 1928.18
    Polar Surface Area: 38 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 209.5±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-007  (Modified Grain method)
    Subcooled liquid VP: 1.17E-005 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):  4.017
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5918 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.877E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -7.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5634
   Biowin2 (Non-Linear Model)     :   0.5210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9744  (months      )
   Biowin4 (Primary Survey Model) :   3.4550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3234
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1945
 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):  0.00156 Pa (1.17E-005 mm Hg)
  Log Koa (Koawin est  ): 11.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00192 
       Octanol/air (Koa) model:  0.0918 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.065 
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  0.88 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3369 E-12 cm3/molecule-sec
      Half-Life =     0.617 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2607
      Log Koc:  3.416 

 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 = 2.540 (BCF = 347)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.263E+005  hours   (3.86E+004 days)
    Half-Life from Model Lake : 1.011E+007  hours   (4.21E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.00516         14.8         1000       
   Water     8.27            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.12            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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