ChemSpider 2D Image | N-[4-Chloro-3-(trifluoromethyl)phenyl]-2-[4-(3,5-dimethylphenoxy)phenoxy]acetamide | C23H19ClF3NO3

N-[4-Chloro-3-(trifluoromethyl)phenyl]-2-[4-(3,5-dimethylphenoxy)phenoxy]acetamide

  • Molecular FormulaC23H19ClF3NO3
  • Average mass449.850 Da
  • Monoisotopic mass449.100555 Da
  • ChemSpider ID11970813

More details:






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

Acetamide, N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(3,5-dimethylphenoxy)phenoxy]- [ACD/Index Name]
N-[4-Chlor-3-(trifluormethyl)phenyl]-2-[4-(3,5-dimethylphenoxy)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-[4-Chloro-3-(trifluoromethyl)phenyl]-2-[4-(3,5-dimethylphenoxy)phenoxy]acetamide [ACD/IUPAC Name]
N-[4-Chloro-3-(trifluorométhyl)phényl]-2-[4-(3,5-diméthylphénoxy)phénoxy]acétamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 574.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 301.1±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 112.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.37
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 37532.46
ACD/KOC (pH 5.5): 65455.13
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 37531.48
ACD/KOC (pH 7.4): 65453.41
Polar Surface Area: 48 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 339.5±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) =  7.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-011  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  0.0004953
       log Kow used: 7.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0003796 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.458E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.59  (KowWin est)
  Log Kaw used:  -8.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4138
   Biowin2 (Non-Linear Model)     :   0.0617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1653  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9816  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1637
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4499
 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):  2.83E-007 Pa (2.12E-009 mm Hg)
  Log Koa (Koawin est  ): 16.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.6 
       Octanol/air (Koa) model:  7.21E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.1313 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.237E+005
      Log Koc:  5.510 

 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 = 4.006 (BCF = 1.014e+004)
       log Kow used: 7.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.833E+007  hours   (1.597E+006 days)
    Half-Life from Model Lake : 4.181E+008  hours   (1.742E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00833         4.27         1000       
   Water     0.683           4.32e+003    1000       
   Soil      46.7            8.64e+003    1000       
   Sediment  52.6            3.89e+004    0          
     Persistence Time: 1.26e+004 hr




                    

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