ChemSpider 2D Image | 1-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-[4-(2-methyl-2-propanyl)phenoxy]ethanone | C23H30N2O3

1-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-[4-(2-methyl-2-propanyl)phenoxy]ethanone

  • Molecular FormulaC23H30N2O3
  • Average mass382.496 Da
  • Monoisotopic mass382.225647 Da
  • ChemSpider ID1092717

More details:

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

1-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-[4-(2-methyl-2-propanyl)phenoxy]ethanon [German] [ACD/IUPAC Name]
1-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-[4-(2-methyl-2-propanyl)phenoxy]ethanone [ACD/IUPAC Name]
1-[4-(4-Méthoxyphényl)-1-pipérazinyl]-2-[4-(2-méthyl-2-propanyl)phénoxy]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[4-(1,1-dimethylethyl)phenoxy]-1-[4-(4-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
1-[(4-tert-butylphenoxy)acetyl]-4-(4-methoxyphenyl)piperazine
2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one
2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
2-[4-(tert-butyl)phenoxy]-1-[4-(4-methoxyphenyl)piperazinyl]ethan-1-one

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

ZINC01127578 [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: 570.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 298.7±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 110.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 746.08
ACD/KOC (pH 5.5): 3946.75
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 756.30
ACD/KOC (pH 7.4): 4000.81
Polar Surface Area: 42 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 343.1±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-010  (Modified Grain method)
    Subcooled liquid VP: 5.66E-008 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):  0.6054
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.578E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -11.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6502
   Biowin2 (Non-Linear Model)     :   0.6940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7165  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2141  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2698
   Biowin6 (MITI Non-Linear Model):   0.0469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3206
 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):  7.55E-006 Pa (5.66E-008 mm Hg)
  Log Koa (Koawin est  ): 15.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.398 
       Octanol/air (Koa) model:  1.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.9615 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.279E+004
      Log Koc:  4.358 

 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 = 2.737 (BCF = 545.7)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.657E+009  hours   (2.774E+008 days)
    Half-Life from Model Lake : 7.263E+010  hours   (3.026E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       6.15e-006       1.26         1000       
   Water     3.62            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  5               3.89e+004    0          
     Persistence Time: 8.53e+003 hr

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