ChemSpider 2D Image | (4-tert-Butylphenyl)[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone | C23H30N2O

(4-tert-Butylphenyl)[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone

  • Molecular FormulaC23H30N2O
  • Average mass350.497 Da
  • Monoisotopic mass350.235809 Da
  • ChemSpider ID859038

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

(4-tert-Butylphenyl)[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
[4-(2,4-Dimethylphenyl)-1-piperazinyl][4-(2-methyl-2-propanyl)phenyl]methanon [German] [ACD/IUPAC Name]
[4-(2,4-Dimethylphenyl)-1-piperazinyl][4-(2-methyl-2-propanyl)phenyl]methanone [ACD/IUPAC Name]
[4-(2,4-Diméthylphényl)-1-pipérazinyl][4-(2-méthyl-2-propanyl)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(1,1-dimethylethyl)phenyl][4-(2,4-dimethylphenyl)-1-piperazinyl]- [ACD/Index Name]
(4-(tert-butyl)phenyl)(4-(2,4-dimethylphenyl)piperazin-1-yl)methanone
(4-tert-butylphenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
(4-tert-Butyl-phenyl)-[4-(2,4-dimethyl-phenyl)-piperazin-1-yl]-methanone
1-(4-tert-butylbenzoyl)-4-(2,4-dimethylphenyl)piperazine
667893-02-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/41967596 [DBID]
ZINC00644588 [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: 517.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 214.9±22.5 °C
    Index of Refraction: 1.568
    Molar Refractivity: 107.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2513.03
    ACD/KOC (pH 5.5): 9402.58
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 2557.85
    ACD/KOC (pH 7.4): 9570.27
    Polar Surface Area: 24 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 42.0±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-009  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  0.1366
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47933 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.236E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -9.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5110
   Biowin2 (Non-Linear Model)     :   0.1121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7538  (months      )
   Biowin4 (Primary Survey Model) :   2.9690  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0006
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2712
 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):  3.04E-005 Pa (2.28E-007 mm Hg)
  Log Koa (Koawin est  ): 14.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0987 
       Octanol/air (Koa) model:  74.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.781 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.5622 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.621E+004
      Log Koc:  4.665 

 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 = 3.496 (BCF = 3133)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.808E+007  hours   (2.003E+006 days)
    Half-Life from Model Lake : 5.245E+008  hours   (2.185E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.000437        1.04         1000       
   Water     4.3             1.44e+003    1000       
   Soil      62.3            2.88e+003    1000       
   Sediment  33.4            1.3e+004     0          
     Persistence Time: 4.15e+003 hr

    Click to predict properties on the Chemicalize site


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