ChemSpider 2D Image | (4-tert-Butyl-phenyl)-[4-(2-ethoxy-phenyl)-piperazin-1-yl]-methanone | C23H30N2O2

(4-tert-Butyl-phenyl)-[4-(2-ethoxy-phenyl)-piperazin-1-yl]-methanone

  • Molecular FormulaC23H30N2O2
  • Average mass366.496 Da
  • Monoisotopic mass366.230713 Da
  • ChemSpider ID865824

More details:

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

(4-tert-Butyl-phenyl)-[4-(2-ethoxy-phenyl)-piperazin-1-yl]-methanone
[4-(2-Ethoxyphenyl)-1-piperazinyl][4-(2-methyl-2-propanyl)phenyl]methanon [German] [ACD/IUPAC Name]
[4-(2-Ethoxyphenyl)-1-piperazinyl][4-(2-methyl-2-propanyl)phenyl]methanone [ACD/IUPAC Name]
[4-(2-Éthoxyphényl)-1-pipérazinyl][4-(2-méthyl-2-propanyl)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(1,1-dimethylethyl)phenyl][4-(2-ethoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
(4-tert-butylphenyl)[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
(4-tert-butylphenyl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
1-(4-tert-butylbenzoyl)-4-(2-ethoxyphenyl)piperazine
4-(tert-butyl)phenyl 4-(2-ethoxyphenyl)piperazinyl ketone
545349-44-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41927065 [DBID]
BAS 08748580 [DBID]
ZINC00657333 [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: 526.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 272.0±30.1 °C
    Index of Refraction: 1.563
    Molar Refractivity: 109.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1246.92
    ACD/KOC (pH 5.5): 5719.37
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1249.42
    ACD/KOC (pH 7.4): 5730.85
    Polar Surface Area: 33 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 337.0±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-009  (Modified Grain method)
    Subcooled liquid VP: 1.14E-007 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):  0.3051
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.482E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -10.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5259
   Biowin2 (Non-Linear Model)     :   0.2311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8100  (months      )
   Biowin4 (Primary Survey Model) :   3.1601  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1221
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4987
 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):  1.52E-005 Pa (1.14E-007 mm Hg)
  Log Koa (Koawin est  ): 15.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  348 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.877 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.1506 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.313E+004
      Log Koc:  4.364 

 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 = 3.094 (BCF = 1240)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.625E+008  hours   (3.177E+007 days)
    Half-Life from Model Lake : 8.318E+009  hours   (3.466E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       6.65e-005       1.4          1000       
   Water     6.43            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  16.8            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

    Click to predict properties on the Chemicalize site


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