ChemSpider 2D Image | 4-(4-Ethylphenoxy)-N-[4-(1-piperidinyl)phenyl]butanamide | C23H30N2O2

4-(4-Ethylphenoxy)-N-[4-(1-piperidinyl)phenyl]butanamide

  • Molecular FormulaC23H30N2O2
  • Average mass366.496 Da
  • Monoisotopic mass366.230713 Da
  • ChemSpider ID1274898

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

4-(4-Ethylphenoxy)-N-[4-(1-piperidinyl)phenyl]butanamid [German] [ACD/IUPAC Name]
4-(4-Ethylphenoxy)-N-[4-(1-piperidinyl)phenyl]butanamide [ACD/IUPAC Name]
4-(4-Éthylphénoxy)-N-[4-(1-pipéridinyl)phényl]butanamide [French] [ACD/IUPAC Name]
4-(4-Ethylphenoxy)-N-[4-(piperidin-1-yl)phenyl]butanamide
Butanamide, 4-(4-ethylphenoxy)-N-[4-(1-piperidinyl)phenyl]- [ACD/Index Name]
4-(4-ethylphenoxy)-N-(4-(piperidin-1-yl)phenyl)butanamide
4-(4-ethylphenoxy)-N-(4-piperidin-1-ylphenyl)butanamide
4-(4-ethylphenoxy)-N-(4-piperidylphenyl)butanamide
431993-82-7 [RN]
AC1LTNNT
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0015177 [DBID]
MLS000575037 [DBID]
SMR000196271 [DBID]
ZINC01773486 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 593.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 312.6±27.3 °C
    Index of Refraction: 1.586
    Molar Refractivity: 110.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.04
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 634.08
    ACD/KOC (pH 5.5): 2606.77
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1793.57
    ACD/KOC (pH 7.4): 7373.60
    Polar Surface Area: 42 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 329.0±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-011  (Modified Grain method)
    Subcooled liquid VP: 5.13E-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):  0.04499
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.848E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -10.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7645
   Biowin2 (Non-Linear Model)     :   0.7499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9473  (months      )
   Biowin4 (Primary Survey Model) :   3.2450  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1161
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1155
 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):  6.84E-007 Pa (5.13E-009 mm Hg)
  Log Koa (Koawin est  ): 16.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39 
       Octanol/air (Koa) model:  4.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.1912 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 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    :  1.529E+005
      Log Koc:  5.184 

 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 = 3.843 (BCF = 6969)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.919E+008  hours   (4.133E+007 days)
    Half-Life from Model Lake : 1.082E+010  hours   (4.509E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.00076         1.71         1000       
   Water     2.68            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  45.7            1.3e+004     0          
     Persistence Time: 4.99e+003 hr

    Click to predict properties on the Chemicalize site


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