ChemSpider 2D Image | 2-(4-Cyclohexylphenoxy)-N-[4-(1-piperidinyl)phenyl]acetamide | C25H32N2O2

2-(4-Cyclohexylphenoxy)-N-[4-(1-piperidinyl)phenyl]acetamide

  • Molecular FormulaC25H32N2O2
  • Average mass392.534 Da
  • Monoisotopic mass392.246368 Da
  • ChemSpider ID3087483

More details:

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

2-(4-Cyclohexylphenoxy)-N-[4-(1-piperidinyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Cyclohexylphenoxy)-N-[4-(1-piperidinyl)phenyl]acetamide [ACD/IUPAC Name]
2-(4-Cyclohexylphénoxy)-N-[4-(1-pipéridinyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-cyclohexylphenoxy)-N-[4-(1-piperidinyl)phenyl]- [ACD/Index Name]
2-(4-cyclohexylphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
2-(4-Cyclohexyl-phenoxy)-N-(4-piperidin-1-yl-phenyl)-acetamide
2-(4-cyclohexylphenoxy)-N-[4-(piperidin-1-yl)phenyl]acetamide
586980-32-7 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 624.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 331.5±30.1 °C
    Index of Refraction: 1.598
    Molar Refractivity: 117.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.97
    ACD/LogD (pH 5.5): 4.98
    ACD/BCF (pH 5.5): 2966.49
    ACD/KOC (pH 5.5): 8550.88
    ACD/LogD (pH 7.4): 5.30
    ACD/BCF (pH 7.4): 6313.09
    ACD/KOC (pH 7.4): 18197.42
    Polar Surface Area: 42 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 344.4±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) =  7.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-012  (Modified Grain method)
    Subcooled liquid VP: 9.6E-010 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):  0.002495
       log Kow used: 7.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.606E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.18  (KowWin est)
  Log Kaw used:  -9.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7521
   Biowin2 (Non-Linear Model)     :   0.6744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8897  (months      )
   Biowin4 (Primary Survey Model) :   3.2074  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0840
   Biowin6 (MITI Non-Linear Model):   0.0317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6476
 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):  1.28E-007 Pa (9.6E-010 mm Hg)
  Log Koa (Koawin est  ): 16.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.4 
       Octanol/air (Koa) model:  1.46E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.4234 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.426E+005
      Log Koc:  5.734 

 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 = 4.558 (BCF = 3.615e+004)
       log Kow used: 7.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.865E+008  hours   (7.771E+006 days)
    Half-Life from Model Lake : 2.035E+009  hours   (8.477E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.00917         1.8          1000       
   Water     1.38            1.44e+003    1000       
   Soil      36.5            2.88e+003    1000       
   Sediment  62.1            1.3e+004     0          
     Persistence Time: 5.26e+003 hr

    Click to predict properties on the Chemicalize site


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