ChemSpider 2D Image | 1-(4-tert-butylbenzoyl)-4-(2-methoxyphenyl)piperazine | C22H28N2O2

1-(4-tert-butylbenzoyl)-4-(2-methoxyphenyl)piperazine

  • Molecular FormulaC22H28N2O2
  • Average mass352.470 Da
  • Monoisotopic mass352.215088 Da
  • ChemSpider ID941725

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

(4-tert-Butyl-phenyl)-[4-(2-methoxy-phenyl)-piperazin-1-yl]-methanone
[4-(2-Methoxyphenyl)-1-piperazinyl][4-(2-methyl-2-propanyl)phenyl]methanon [German] [ACD/IUPAC Name]
[4-(2-Methoxyphenyl)-1-piperazinyl][4-(2-methyl-2-propanyl)phenyl]methanone [ACD/IUPAC Name]
[4-(2-Méthoxyphényl)-1-pipérazinyl][4-(2-méthyl-2-propanyl)phényl]méthanone [French] [ACD/IUPAC Name]
1-(4-tert-butylbenzoyl)-4-(2-methoxyphenyl)piperazine
Methanone, [4-(1,1-dimethylethyl)phenyl][4-(2-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
(4-tert-butylphenyl)[4-(2-methoxyphenyl)piperazin-1-yl]methanone
(4-tert-butylphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
(4-tert-butylphenyl)-[4-(2-methoxyphenyl)piperazino]methanone
[4-(tert-butyl)phenyl][4-(2-methoxyphenyl)piperazino]methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1787/0075698 [DBID]
BAS 00754660 [DBID]
Maybridge1_008165 [DBID]
MLS000061689 [DBID]
SMR000070024 [DBID]
ZINC00832137 [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: 515.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.5±30.1 °C
    Index of Refraction: 1.567
    Molar Refractivity: 104.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 914.77
    ACD/KOC (pH 5.5): 4582.35
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 916.36
    ACD/KOC (pH 7.4): 4590.34
    Polar Surface Area: 33 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 320.5±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-009  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  0.9752
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.688E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -10.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5326
   Biowin2 (Non-Linear Model)     :   0.2683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8410  (months      )
   Biowin4 (Primary Survey Model) :   3.1803  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1145
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5246
 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):  2.96E-005 Pa (2.22E-007 mm Hg)
  Log Koa (Koawin est  ): 14.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.785 
       Mackay model           :  0.89 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.8068 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.254E+004
      Log Koc:  4.098 

 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 = 2.715 (BCF = 519.3)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.903E+008  hours   (4.126E+007 days)
    Half-Life from Model Lake :  1.08E+010  hours   (4.501E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       3.06e-005       1.44         1000       
   Water     7.81            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.7             1.3e+004     0          
     Persistence Time: 3.06e+003 hr

    Click to predict properties on the Chemicalize site


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