ChemSpider 2D Image | 2-(4-Chloro-3,5-dimethylphenoxy)-N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]acetamide | C22H24ClF3N2O2

2-(4-Chloro-3,5-dimethylphenoxy)-N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]acetamide

  • Molecular FormulaC22H24ClF3N2O2
  • Average mass440.886 Da
  • Monoisotopic mass440.147827 Da
  • ChemSpider ID12899513

More details:

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

2-(4-Chlor-3,5-dimethylphenoxy)-N-[2-(1-piperidinyl)-5-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Chloro-3,5-dimethylphenoxy)-N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-(4-Chloro-3,5-diméthylphénoxy)-N-[2-(1-pipéridinyl)-5-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-chloro-3,5-dimethylphenoxy)-N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-(4-Chloro-3,5-dimethyl-phenoxy)-N-(2-piperidin-1-yl-5-trifluoromethyl-phenyl)-acetamide
2-(4-chloro-3,5-dimethylphenoxy)-N-[2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
2-(4-chloro-3,5-dimethylphenoxy)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 583.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 306.9±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 111.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 35648.88
ACD/KOC (pH 5.5): 62761.21
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 36295.13
ACD/KOC (pH 7.4): 63898.96
Polar Surface Area: 42 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 341.2±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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-011  (Modified Grain method)
    Subcooled liquid VP: 5.47E-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):  0.001562
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.445E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  -9.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0809
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9885  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6294  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0321
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8257
 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):  7.29E-007 Pa (5.47E-009 mm Hg)
  Log Koa (Koawin est  ): 16.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11 
       Octanol/air (Koa) model:  2.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.3519 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.632E+005
      Log Koc:  5.666 

 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 = 4.715 (BCF = 5.192e+004)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.059E+007  hours   (2.108E+006 days)
    Half-Life from Model Lake : 5.519E+008  hours   (2.3E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.00364         2.91         1000       
   Water     0.701           4.32e+003    1000       
   Soil      49.6            8.64e+003    1000       
   Sediment  49.7            3.89e+004    0          
     Persistence Time: 1.32e+004 hr

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