ChemSpider 2D Image | 1-(4-{3-[4-(4-Ethylphenyl)-1-piperazinyl]-2-hydroxypropoxy}-3-methoxyphenyl)ethanone | C24H32N2O4

1-(4-{3-[4-(4-Ethylphenyl)-1-piperazinyl]-2-hydroxypropoxy}-3-methoxyphenyl)ethanone

  • Molecular FormulaC24H32N2O4
  • Average mass412.522 Da
  • Monoisotopic mass412.236206 Da
  • ChemSpider ID2861111

More details:

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

1-(4-{3-[4-(4-Ethylphenyl)-1-piperazinyl]-2-hydroxypropoxy}-3-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(4-{3-[4-(4-Ethylphenyl)-1-piperazinyl]-2-hydroxypropoxy}-3-methoxyphenyl)ethanone [ACD/IUPAC Name]
1-(4-{3-[4-(4-Éthylphényl)-1-pipérazinyl]-2-hydroxypropoxy}-3-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-[3-[4-(4-ethylphenyl)-1-piperazinyl]-2-hydroxypropoxy]-3-methoxyphenyl]- [ACD/Index Name]
1-(4-(3-(4-(4-ethylphenyl)piperazin-1-yl)-2-hydroxypropoxy)-3-methoxyphenyl)ethanone
1-(4-{3-[4-(4-ethylphenyl)piperazin-1-yl]-2-hydroxypropoxy}-3-methoxyphenyl)ethan-1-one
1-(4-{3-[4-(4-ethylphenyl)piperazin-1-yl]-2-hydroxypropoxy}-3-methoxyphenyl)ethanone
1-(4-{3-[4-(4-Ethyl-phenyl)-piperazin-1-yl]-2-hydroxy-propoxy}-3-methoxy-phenyl)-ethanone
1-[4-[3-[4-(4-ethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
1-acetyl-4-{3-[4-(4-ethylphenyl)piperazinyl]-2-hydroxypropoxy}-3-methoxybenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3414/0144840 [DBID]
AP-124/43383533 [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: 598.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 315.9±30.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 118.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 7.48
    ACD/KOC (pH 5.5): 55.55
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 163.90
    ACD/KOC (pH 7.4): 1217.01
    Polar Surface Area: 62 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 361.5±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-013  (Modified Grain method)
    Subcooled liquid VP: 3.19E-011 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):  123.1
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1012.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -16.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6247
   Biowin2 (Non-Linear Model)     :   0.1741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7243  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8695  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1147
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8392
 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):  4.25E-009 Pa (3.19E-011 mm Hg)
  Log Koa (Koawin est  ): 19.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  705 
       Octanol/air (Koa) model:  2.89E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 334.3801 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.031 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  757.3
      Log Koc:  2.879 

 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 = -0.093 (BCF = 0.8078)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.091E+015  hours   (4.546E+013 days)
    Half-Life from Model Lake :  1.19E+016  hours   (4.959E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       1.1e-007        0.768        1000       
   Water     9.27            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  0.133           3.89e+004    0          
     Persistence Time: 5.55e+003 hr

    Click to predict properties on the Chemicalize site


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