ChemSpider 2D Image | 4-(4-Methoxyphenoxy)-N-[4-(1-piperidinyl)phenyl]butanamide | C22H28N2O3

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

  • Molecular FormulaC22H28N2O3
  • Average mass368.469 Da
  • Monoisotopic mass368.209991 Da
  • ChemSpider ID1277389

More details:

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

4-(4-Methoxyphenoxy)-N-[4-(1-piperidinyl)phenyl]butanamid [German] [ACD/IUPAC Name]
4-(4-Methoxyphenoxy)-N-[4-(1-piperidinyl)phenyl]butanamide [ACD/IUPAC Name]
4-(4-Méthoxyphénoxy)-N-[4-(1-pipéridinyl)phényl]butanamide [French] [ACD/IUPAC Name]
4-(4-Methoxyphenoxy)-N-[4-(piperidin-1-yl)phenyl]butanamide
Butanamide, 4-(4-methoxyphenoxy)-N-[4-(1-piperidinyl)phenyl]- [ACD/Index Name]
4-(4-Methoxy-phenoxy)-N-(4-piperidin-1-yl-phenyl)-butyramide
4-(4-methoxyphenoxy)-N-(4-piperidylphenyl)butanamide

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

BAS 03754041 [DBID]
EU-0079538 [DBID]
ZINC01778328 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 602.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.3±28.7 °C
Index of Refraction: 1.587
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 232.09
ACD/KOC (pH 5.5): 1272.27
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 651.82
ACD/KOC (pH 7.4): 3573.20
Polar Surface Area: 51 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 320.2±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-011  (Modified Grain method)
    Subcooled liquid VP: 5E-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):  0.2876
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.850E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -11.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8408
   Biowin2 (Non-Linear Model)     :   0.9394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9596  (months      )
   Biowin4 (Primary Survey Model) :   3.3878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3612
   Biowin6 (MITI Non-Linear Model):   0.1225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8157
 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):  6.67E-007 Pa (5E-009 mm Hg)
  Log Koa (Koawin est  ): 16.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5 
       Octanol/air (Koa) model:  1.15E+004 
   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 = 142.3220 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.478E+004
      Log Koc:  4.541 

 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 = 3.106 (BCF = 1276)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.459E+010  hours   (1.025E+009 days)
    Half-Life from Model Lake : 2.683E+011  hours   (1.118E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       4.83e-005       1.8          1000       
   Water     6.39            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 3.43e+003 hr

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