ChemSpider 2D Image | 2-(2,4-Dimethylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide | C17H16F3NO2

2-(2,4-Dimethylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide

  • Molecular FormulaC17H16F3NO2
  • Average mass323.310 Da
  • Monoisotopic mass323.113312 Da
  • ChemSpider ID628598

More details:

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

2-(2,4-Dimethylphenoxy)-N-[2-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(2,4-Dimethylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-(2,4-Diméthylphénoxy)-N-[2-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2,4-dimethylphenoxy)-N-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
438478-19-4 [RN]

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

BIM-0035270.P001 [DBID]
CBMicro_035451 [DBID]
EU-0078529 [DBID]
ZINC00121427 [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: 459.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 231.6±28.7 °C
    Index of Refraction: 1.546
    Molar Refractivity: 81.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 425.56
    ACD/KOC (pH 5.5): 2651.02
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 425.56
    ACD/KOC (pH 7.4): 2651.01
    Polar Surface Area: 38 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 37.4±3.0 dyne/cm
    Molar Volume: 257.0±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-008  (Modified Grain method)
    Subcooled liquid VP: 1.65E-006 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):  1.821
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17103 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -7.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5246
   Biowin2 (Non-Linear Model)     :   0.2390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7097  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3141
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9393
 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):  0.00022 Pa (1.65E-006 mm Hg)
  Log Koa (Koawin est  ): 11.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.0627 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.33 
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  0.834 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3555 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.314E+004
      Log Koc:  4.119 

 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 = 2.628 (BCF = 425.1)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.264E+005  hours   (2.193E+004 days)
    Half-Life from Model Lake : 5.743E+006  hours   (2.393E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.00485         6.52         1000       
   Water     3.93            4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  3.85            3.89e+004    0          
     Persistence Time: 7.89e+003 hr

    Click to predict properties on the Chemicalize site


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